@article{WOS:000828406700001,

title = {Atomistic investigation on the impact of substitutional Al and Si atoms 

 on the carbon kinetics in ferrite},

author = {Liangzhao Huang and Paul Eymeoud and Philippe Maugis},

doi = {10.1016/j.jallcom.2022.166031},

issn = {0925-8388},

year  = {2022},

date = {2022-11-01},

journal = {JOURNAL OF ALLOYS AND COMPOUNDS},

volume = {921},

abstract = {The pairwise interactions of substitutional solute atom X = Al, Si with 

 interstitial carbon at stable (octa-hedral) and saddle-point 

 (tetrahedral) positions in body-centered-cubic iron (alpha-Fe) are 

 computed using density-functional theory. These pairwise interactions 

 are used in atomistic kinetic Monte Carlo approach to simulate carbon 

 internal friction and tracer diffusion measurements in Fe-Si, Fe-Al, and 

 Fe-Al-Si ferritic alloys without any adjusting parameters. The good 

 agreement between the simulated and experimental Snoek relaxation 

 profiles validates the pair interaction model for kinetic simulations. 

 The predicted effect of Al on slowing down carbon diffusion is 

 consistent with previous studies. We highlight a super-cell size effect 

 on the Si-carbon interactions obtained from first principles. Using a 

 carefully tested database, it is shown that the introduction of Si into 

 ferrite only decreases the carbon diffusivity below a critical 

 tem-perature.(c) 2022 Elsevier B.V. All rights reserved.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000861453100010,

title = {Lattice-Boltzmann modeling of lifted hydrogen jet flames: A new model 

 for hazardous ignition prediction},

author = {Said Taileb and Alejandro Millan-Merino and Song Zhao and Pierre Boivin},

doi = {10.1016/j.combustflame.2022.112317},

issn = {0010-2180},

year  = {2022},

date = {2022-11-01},

journal = {COMBUSTION AND FLAME},

volume = {245},

abstract = {This numerical study deals with the hazardous ignition of a jet flame in 

 a vitiated co-flow. A novel formulation, based on a passive scalar 

 variable, will be presented to predict hydrogen auto-ignition events. 

 The model, derived from the theoretical analysis of the Jacobian, 

 correctly describes the appearance and absence of auto-ignition in 

 complex configurations based on initial thermodynamic and mixture 

 conditions. No chemical reaction and species equations are required to 

 perform the simulations. Results of Lattice Boltzmann Methods (LBM) 

 simulations of a 3D H-2/N-2 Cabra flame will be presented using a 

 detailed H-2-Air mechanism. Validation against experimental and 

 numerical results will be provided for the lift-off (distance to 

 auto-ignition). The passive scalar predictions are successfully compared 

 with the reactive simulations. The results show a potential extension of 

 this model to an extensive spectrum of hydrogen safety and large-scale 

 turbulent combustion applications. (C) 2022 The Combustion Institute. 

 Published by Elsevier Inc. All rights reserved.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000829352300004,

title = {Numerical model for sessile drop evaporation on heated substrate under 

 microgravity},

author = {Sanjeev Kumar and Marc Medale and David Brutin},

doi = {10.1016/j.ijheatmasstransfer.2022.123150},

issn = {0017-9310},

year  = {2022},

date = {2022-10-01},

journal = {INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER},

volume = {195},

abstract = {Although sessile drops have simple geometries, the physics involved in 

 their evaporation process is com-plex owing to their numerous intricate 

 interactions and their fluid nature. An accurate quantitative model of 

 the evaporation process will enable increased understanding and control 

 over the process. In this study, a numerical model is developed for 

 sessile drop evaporation on a heated substrate under microgravity based 

 on the results of rocket and parabolic experiments to understand the 

 `internal dynamics of a ses-sile drop. The model is quantitatively 

 validated through experiments. Subsequently, a correlation between 

 substrate temperature and evaporation rate is suggested for an ethanol 

 sessile drop. The flow motion is analyzed by conducting 

 three-dimensional resolved computations of an evaporating sessile drop. 

 This provides insights into the Marangoni effect in the dynamics of the 

 evaporation process and the occur-rence of secondary instabilities. For 

 the first time, the fine effects of secondary instabilities on the 

 evap-oration rate are captured. Our numerical model is valid in the 

 absence of convection in the vapor phase, producing an interface of an 

 evaporating drop in a fully saturated vapor, which typically exists 

 under microgravity conditions. (c) 2022 Elsevier Ltd. All rights 

 reserved.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000885378200003,

title = {Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium 

 between excited states},

author = {Gabriel Braun and Itamar Borges Jr and Adelia J. A. Aquino and Hans Lischka and Felix Plasser and Silmar A. Monte and Elizete Ventura and Saikat Mukherjee and Mario Barbatti},

doi = {10.1063/5.0113908},

issn = {0021-9606},

year  = {2022},

date = {2022-10-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {157},

number = {15},

abstract = {Pyrene fluorescence after a high-energy electronic excitation exhibits a 

 prominent band shoulder not present after excitation at low energies. 

 The standard assignment of this shoulder as a non-Kasha emission from 

 the second-excited state (S-2) has been recently questioned. To 

 elucidate this issue, we simulated the fluorescence of pyrene using two 

 different theoretical approaches based on vertical convolution and 

 nonadiabatic dynamics with nuclear ensembles. To conduct the necessary 

 nonadiabatic dynamics simulations with high-lying electronic states and 

 deal with fluorescence timescales of about 100 ns of this large 

 molecule, we developed new computational protocols. The results from 

 both approaches confirm that the band shoulder is, in fact, due to S-2 

 emission. We show that the non-Kasha behavior is a dynamic-equilibrium 

 effect not caused by a metastable S-2 minimum. However, it requires 

 considerable vibrational energy, which can only be achieved in 

 collisionless regimes after transitions into highly excited states. This 

 strict condition explains why the S-2 emission was not observed in some 

 experiments. (C) 2022 Author(s).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000867091700011,

title = {Morphology and dynamical stability of self-gravitating vortices 

 Numerical simulations},

author = {S. Rendon Restrepo and P. Barge},

doi = {10.1051/0004-6361/202243518},

issn = {0004-6361},

year  = {2022},

date = {2022-10-01},

journal = {ASTRONOMY & ASTROPHYSICS},

volume = {666},

abstract = {Context. Theoretical and numerical studies have shown that large-scale 

 vortices in protoplanetary discs can result from various hydro-dynamical 

 instabilities. Once produced, such vortices can survive nearly unchanged 

 over a large number of rotation periods, slowly migrating towards the 

 star. Lopsided asymmetries recently observed at sub-millimetre and 

 millimetre wavelengths in a number of transition discs could be 

 explained by the emission of the solid particles trapped by vortices in 

 the outer disc. However, at such a distance from the star, disc 

 self-gravity (SG) may affect the vortex evolution and must be included 

 in models. 

 Aims. Our first goal is to identify how vortex morphology is affected by 

 its own gravity. Next, we look for conditions that a self-gravitating 

 disc must satisfy in order to permit vortex survival at long timescales. 

 Finally, we characterise as well as possible the persistent 

 self-gravitating vortices we have found in isothermal and non-isothermal 

 discs. 

 Methods. We performed 2D hydrodynamic simulations using the RoSSBi 3.0 

 code. The outline of our computations was limited to Euler's equations 

 assuming a non-homentropic and non-adiabatic flow for an ideal gas. A 

 series of 45 runs were carried out starting from a Gaussian 

 vortex-model; the evolution of vortices was followed during 300 orbits 

 for various values of the vortex parameters and the Toomre parameter. 

 Two simulations, with the highest resolution thus far for studies of 

 vortices, were also run to better characterise the internal structure of 

 the vortices and for the purpose of comparison with an isothermal case. 

 Results. We find that SG tends to destabilise the injected vortices, but 

 compact small-scale vortices seem to be more robust than large-scale 

 oblong vortices. Vortex survival critically depends on the value of the 

 disc's Toomre parameter, but may also depend on the disc temperature at 

 equilibrium. Disc SG must be small enough to avoid destruction in 

 successive splitting and an approximate `stability' criterion is deduced 

 for vortices. The self-gravitating vortices that we found persist during 

 hundreds of rotation periods and look like the quasi-steady vortices 

 obtained in the non-self-gravitating case. A number of these 

 self-gravitating vortices are eventually accompanied by a secondary 

 vortex with a horseshoe motion. These vortices reach a new rotational 

 equilibrium in their core, tend to contract in the radial direction, and 

 spin faster. 

 Conclusions. We propose an approximate `robustness criterion', which 

 states that, for a given morphology, a vortex appears stable provided 

 that the disc's Toomre parameter overcomes a fixed threshold. Global 

 simulations with a high enough numerical resolution are required to 

 avoid inappropriate decay and to follow the evolution of 

 self-gravitating vortices in protoplanetary discs. Vortices reach a 

 nearly steady-state more easily in non-isothermal discs than in 

 isothermal discs.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000876981400001,

title = {Direct structural observation of ultrafast photoisomerization dynamics 

 in sinapate esters},

author = {Temitope T. Abiola and Josene M. Toldo and Mariana T. Casal and Amandine L. Flourat and Benjamin Rioux and Jack M. Woolley and Daniel Murdock and Florent Allais and Mario Barbatti and Vasilios G. Stavros},

doi = {10.1038/s42004-022-00757-6},

issn = {2399-3669},

year  = {2022},

date = {2022-10-01},

journal = {COMMUNICATIONS CHEMISTRY},

volume = {5},

number = {1},

abstract = {Sinapate esters have been extensively studied for their potential 

 application in `nature-inspired' photoprotection. There is general 

 consensus that the relaxation mechanism of sinapate esters following 

 photoexcitation with ultraviolet radiation is mediated by geometric 

 isomerization. This has been largely inferred through indirect studies 

 involving transient electronic absorption spectroscopy in conjunction 

 with steady-state spectroscopies. However, to-date, there is no direct 

 experimental evidence tracking the formation of the photoisomer in 

 real-time. Using transient vibrational absorption spectroscopy, we 

 report on the direct structural changes that occur upon photoexcitation, 

 resulting in the photoisomer formation. Our mechanistic analysis 

 predicts that, from the photoprepared pi pi* state, internal 

 conversion takes place through a conical intersection (CI) near the 

 geometry of the initial isomer. Our calculations suggest that different 

 CI topographies at relevant points on the seam of intersection may 

 influence the isomerization yield. Altogether, we provide compelling 

 evidence suggesting that a sinapate ester's geometric isomerization can 

 be a more complex dynamical process than originally thought. 

 Photoinduced isomerization reactions can be used to efficiently 

 dissipate absorbed energy in photosystems such as molecular motors, but 

 the ultrafast processes are challenging to characterize. Here, the 

 authors track the formation of the E and Z isomers of ethyl sinapate in 

 real time via transient vibrational absorption spectroscopy and find 

 that photoinduced internal conversion occurs at multiple points along 

 the potential energy surface.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000868782300001,

title = {Lagrangian conditional statistics and flow topology in edge plasma 

 turbulence},

author = {Benjamin Kadoch and Diego del-Castillo-Negrete and Wouter J. T. Bos and Kai Schneider},

doi = {10.1063/5.0098501},

issn = {1070-664X},

year  = {2022},

date = {2022-10-01},

journal = {PHYSICS OF PLASMAS},

volume = {29},

number = {10},

abstract = {Lagrangian statistics and particle transport in edge plasma turbulence 

 are investigated using the Hasegawa-Wakatani model and its modified 

 version. The latter shows the emergence of pronounced zonal flows. 

 Different values of the adiabaticity parameter are considered. The main 

 goal is to characterize the role of coherent structures, i.e., vortices 

 and zonal flows, and their impact on the Lagrangian statistics of 

 particles. Computationally intensive long time simulations following 

 ensembles of test particles over hundreds of eddy turnover times are 

 considered in statistically stationary turbulent flows. The flow 

 topology is characterized using the Lagrangian Okubo-Weiss criterion in 

 order to split the flow into topologically different domains. In 

 elliptic and hyperbolic regions, the probability density functions 

 (PDFs) of the residence time have self-similar algebraic decaying tails. 

 However, in the intermediate regions, the PDFs exhibit exponentially 

 decaying tails. Topologically conditioned PDFs of the Lagrangian 

 velocity, and acceleration and density fluctuations are likewise 

 computed. The differences between the classical Hasegawa-Wakatani system 

 and its modified version are assessed, and the role of zonal flows is 

 highlighted. The density flux spectrum, which characterizes the 

 contributions of different length scales, is studied, and its inertial 

 scaling is found to be in agreement with predictions based on 

 dimensional arguments. Analyzing the angular change of particle tracers 

 at different time scales, corresponding to coarse grained curvature, 

 completes the study, and these multiscale geometric statistics quantify 

 the directional properties of the particle motion in different flow 

 regimes. Published under an exclusive license by AIP Publishing.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000859790500001,

title = {Using diketopyrrolopyrroles to stabilize double excitation and control 

 internal conversion},

author = {Mariana T. Casal and Josene M. Toldo and Felix Plasser and Mario Barbatti},

doi = {10.1039/d2cp03533b},

issn = {1463-9076},

year  = {2022},

date = {2022-10-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {24},

number = {38},

pages = {23279-23288},

abstract = {Diketopyrrolopyrrole (DPP) is a pivotal functional group to tune the 

 physicochemical properties of novel organic photoelectronic materials. 

 Among multiple uses, DPP-thiophene derivatives forming a dimer through a 

 vinyl linker were recently shown to quench the fluorescence observed in 

 their isolated monomers. Here, we explain this fluorescence quenching 

 using computational chemistry. The DPP-thiophene dimer has a low-lying 

 doubly excited state that is not energetically accessible for the 

 monomer. This state delays the fluorescence allowing internal conversion 

 to occur first. We characterize the doubly excited state wavefunction by 

 systematically changing the derivatives to tune the pi-scaffold size and 

 the acceptor and donor characters. The origin of this state's 

 stabilization is related to the increase in the pi-system and not to the 

 charge-transfer features. This analysis delivers core conceptual 

 information on the electronic properties of organic chromophores 

 arranged symmetrically around a vinyl linker, opening new ways to 

 control the balance between luminescence and internal conversion.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000814754000002,

title = {Group-level inference of information-based measures for the analyses of 

 cognitive brain networks from neurophysiological data},

author = {Etienne Combrisson and Michele Allegra and Ruggero Basanisi and Robin A. A. Ince and Bruno L. Giordano and Julien Bastin and Andrea Brovelli},

doi = {10.1016/j.neuroimage.2022.119347},

issn = {1053-8119},

year  = {2022},

date = {2022-09-01},

journal = {NEUROIMAGE},

volume = {258},

abstract = {The reproducibility crisis in neuroimaging and in particular in the case 

 of underpowered studies has introduced doubts on our ability to 

 reproduce, replicate and generalize findings. As a response, we have 

 seen the emergence of suggested guidelines and principles for 

 neuroscientists known as Good Scientific Practice for conducting more 

 reliable research. Still, every study remains almost unique in its 

 combination of analytical and statistical approaches. While it is 

 understandable considering the diversity of designs and brain data 

 recording, it also represents a striking point against reproducibility. 

 Here, we propose a non-parametric permutation-based statistical 

 framework, primarily designed for neurophysiological data, in order to 

 perform group-level inferences on non negative measures of information 

 encompassing metrics from information-theory, machine-learning or 

 measures of distances. The framework supports both fixed-and 

 random-effect models to adapt to inter-individuals and inter-sessions 

 variability. Using numerical simulations, we compared the accuracy in 

 ground-truth retrieving of both group models, such as test-and 

 cluster-wise corrections for multiple comparisons. We then reproduced 

 and extended existing results using both spatially uniform MEG and 

 non-uniform intracranial neurophysiological data. We showed how the 

 framework can be used to extract stereotypical task-and behavior-related 

 effects across the population covering scales from the local level of 

 brain regions, inter-areal functional connectivity to measures 

 summarizing network properties. We also present an open-source Python 

 toolbox called Frites1 that includes the proposed statistical pipeline 

 using information-theoretic metrics such as single-trial functional 

 connectivity estimations for the extraction of cognitive brain networks. 

 Taken together, we believe that this framework deserves careful 

 attention as its robustness and flexibility could be the starting point 

 toward the uniformization of statistical approaches.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000850173400001,

title = {Accurate computed singlet-triplet energy differences for cobalt systems: 

 implication for two-state reactivity},

author = {Leo Chaussy and Denis Hagebaum-Reignier and Stephane Humbel and Paola Nava},

doi = {10.1039/d2cp03291k},

issn = {1463-9076},

year  = {2022},

date = {2022-09-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {24},

number = {36},

pages = {21841-21852},

abstract = {Accurate singlet-triplet energy differences for cobalt and rhodium 

 complexes were calculated by using several wave function methods, such 

 as MRCISD, CASPT2, CCSD(T) and BCCD(T). Relaxed energy differences were 

 obtained by considering the singlet and triplet complexes, each at the 

 minimum of their potential energy surfaces. Active spaces for 

 multireference calculations were carefully checked to provide accurate 

 results. The considered systems are built by increasing progressively 

 the first coordination sphere around the metal. We included in our set two CpCoX complexes (Cp = cyclopentadienyl},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000874281500001,

title = {Application of immersed boundary based turbulence wall modeling to the 

 Ahmed body aerodynamics},

author = {Shang-Gui Cai and Sajad Mozaffari and Jerome Jacob and Pierre Sagaut},

doi = {10.1063/5.0098232},

issn = {1070-6631},

year  = {2022},

date = {2022-09-01},

journal = {PHYSICS OF FLUIDS},

volume = {34},

number = {9},

abstract = {This paper applies a recently developed immersed boundary-turbulence 

 wall modeling approach to turbulent flows over a generic car geometry, 

 known as the Ahmed body, under massive flow separation within a lattice 

 Boltzmann solver. Although the immersed boundary method combined with 

 hierarchical Cartesian grid offers high flexibility in automatic grid 

 generation around complex geometries, the near-wall solution is 

 significantly deteriorated compared to the body-fitted simulation, 

 especially when coupled to wall models for turbulent flows at high 

 Reynolds number. Enhanced wall treatments have been proposed in the 

 literature and validated for attached flow configurations. In this work, 

 the Ahmed body with a slant surface of angle 35 degrees is considered 

 where the flow separates massively over the slant surface and the 

 vertical base. The large eddy simulation is performed with a Reynolds 

 stress constraint near-wall. The eddy viscosity is computed dynamically 

 by taking into account the actually resolved Reynolds stresses. It 

 approaches the mixing length eddy viscosity in attached boundary layers 

 and returns to the subgrid eddy viscosity in detached boundary layers. 

 An explicit equilibrium wall model has also been proposed to accelerate 

 the calculation. Comparison with the no-slip boundary condition on the 

 separated surfaces shows that the near-wall treatments with the 

 equilibrium wall model operate reasonably well on both attached and 

 detached boundary layers. Published under an exclusive license by AIP 

 Publishing.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000842506600001,

title = {Competition between Rayleigh-Benard and horizontal convection},

author = {Louis-Alexandre Couston and Joseph Nandaha and Benjamin Favier},

doi = {10.1017/jfm.2022.613},

issn = {0022-1120},

year  = {2022},

date = {2022-08-01},

journal = {JOURNAL OF FLUID MECHANICS},

volume = {947},

abstract = {We investigate the dynamics of a fluid layer subject to a bottom heat 

 flux and a top monotonically increasing temperature profile driving 

 horizontal convection (HC). We use direct numerical simulations and consider a large range of flux-based Rayleigh numbers 10(6) <= Ra-F <= 

 10(9) and imposed top horizontal to bottom vertical heat flux ratios 0 <= Lambda <= 1. The fluid domain is a closed two-dimensional box with aspect ratio 4 <= Gamma <= 16 and we consider no-slip boundaries and 

 adiabatic side walls. We demonstrate a regime transition from 

 Rayleigh-Bdnard (RB) convection to HC at Lambda approximate to 10(-2), 

 which is independent of Ra-F and Gamma. At small Lambda, the flow is 

 organised in multiple overturning cells with approximately unit aspect 

 ratio, whereas at large Lambda a single cell is obtained. The 

 RB-relevant Nusselt number scaling with Ra-F and the HC-relevant Nusselt number scaling with the horizontal Rayleigh number Ra-L = Ra-F Lambda 

 Gamma(4) are in good agreement with previous results from classical RB 

 convection and HC studies in the limit Lambda << 10(-2) and Lambda >> 

 10(-2), respectively. We demonstrate that the system is multi-stable 

 near the transition Lambda approximate to 10(-2), i.e. the exact number 

 of cells not only depends on Lambda but also on the system's history. 

 Our results suggest that subglacial lakes, which motivated this study, 

 are likely to be dominated by RB convection, unless the slope of the 

 ice-water interface, which controls the horizontal temperature gradient 

 via the pressure-dependence of the freezing point, is greater than 

 unity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000842613300001,

title = {Probing the electronic structure and photophysics of 

 thiophene-diketopyrrolopyrrole derivatives in solution},

author = {Daniel W. Polak and Mariana T. Casal and Josene M. Toldo and Xiantao Hu and Giordano Amoruso and Olivia Pomeranc and Martin Heeney and Mario Barbatti and Michael N. R. Ashfold and Thomas A. A. Oliver},

doi = {10.1039/d2cp03238d},

issn = {1463-9076},

year  = {2022},

date = {2022-08-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {24},

number = {34},

pages = {20138-20151},

abstract = {Diketopyrrolopyrroles are a popular class of electron-withdrawing unit 

 in optoelectronic materials. When combined with electron donating 

 side-chain functional groups such as thiophenes, they form a very broad 

 class of donor-acceptor molecules: thiophene-diketopyrrolopyrroles 

 (TDPPs). Despite their widescale use in biosensors and photovoltaic 

 materials, studies have yet to establish the important link between the 

 electronic structure of the specific TDPP and the critical optical 

 properties. To bridge this gap, ultrafast transient absorption with 22 

 fs time resolution has been used to explore the photophysics of three 

 prototypical TDPP molecules: a monomer, dimer and polymer in solution. 

 Interpretation of experimental data was assisted by a recent high-level 

 theoretical study, and additional density functional theory 

 calculations. These studies show that the photophysics of these 

 molecular prototypes under visible photoexcitation are determined by 

 just two excited electronic states, having very different electronic 

 characters (one is optically bright, the other dark), their relative 

 energetic ordering and the timescales for internal conversion from one 

 to the other and/or to the ground state. The underlying difference in 

 electronic structure alters the branching between these excited states 

 and their associated dynamics. In turn, these factors dictate the 

 fluorescence quantum yields, which are shown to vary by similar to 1-2 

 orders of magnitude across the TDPP prototypes investigated here. The 

 fast non-radiative transfer of molecules from the bright to dark states 

 is mediated by conical intersections. Remarkably, wavepacket signals in 

 the measured transient absorption data carry signatures of the nuclear 

 motions that enable mixing of the electronic-nuclear wavefunction and 

 facilitate non-adiabatic coupling between the bright and dark states.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000842613300001b,

title = {Probing the electronic structure and photophysics of 

 thiophene-diketopyrrolopyrrole derivatives in solution},

author = {Daniel W. Polak and Mariana T. Casal and Josene M. Toldo and Xiantao Hu and Giordano Amoruso and Olivia Pomeranc and Martin Heeney and Mario Barbatti and Michael N. R. Ashfold and Thomas A. A. Oliver},

doi = {10.1039/d2cp03238d},

issn = {1463-9076},

year  = {2022},

date = {2022-08-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {24},

number = {34},

pages = {20138-20151},

abstract = {Diketopyrrolopyrroles are a popular class of electron-withdrawing unit 

 in optoelectronic materials. When combined with electron donating 

 side-chain functional groups such as thiophenes, they form a very broad 

 class of donor-acceptor molecules: thiophene-diketopyrrolopyrroles 

 (TDPPs). Despite their widescale use in biosensors and photovoltaic 

 materials, studies have yet to establish the important link between the 

 electronic structure of the specific TDPP and the critical optical 

 properties. To bridge this gap, ultrafast transient absorption with 22 

 fs time resolution has been used to explore the photophysics of three 

 prototypical TDPP molecules: a monomer, dimer and polymer in solution. 

 Interpretation of experimental data was assisted by a recent high-level 

 theoretical study, and additional density functional theory 

 calculations. These studies show that the photophysics of these 

 molecular prototypes under visible photoexcitation are determined by 

 just two excited electronic states, having very different electronic 

 characters (one is optically bright, the other dark), their relative 

 energetic ordering and the timescales for internal conversion from one 

 to the other and/or to the ground state. The underlying difference in 

 electronic structure alters the branching between these excited states 

 and their associated dynamics. In turn, these factors dictate the 

 fluorescence quantum yields, which are shown to vary by similar to 1-2 

 orders of magnitude across the TDPP prototypes investigated here. The 

 fast non-radiative transfer of molecules from the bright to dark states 

 is mediated by conical intersections. Remarkably, wavepacket signals in 

 the measured transient absorption data carry signatures of the nuclear 

 motions that enable mixing of the electronic-nuclear wavefunction and 

 facilitate non-adiabatic coupling between the bright and dark states.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000819454900001,

title = {A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical  Trajectories},

author = {Saikat Mukherjee and Mario Barbatti},

doi = {10.1021/acs.jctc.2c00216},

issn = {1549-9618},

year  = {2022},

date = {2022-07-08},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

abstract = {The problem associated with the zero-point energy (ZPE) leak in 

 classical trajectory calculations is well known. Since ZPE is a 

 manifestation of the quantum uncertainty principle, there are no 

 restrictions on energy during the classical propagation of nuclei. This 

 phenomenon can lead to unphysical results, such as forming products 

 without the ZPE in the internal vibrational degrees of freedom (DOFs). 

 The ZPE leakage also permits reactions below the quantum threshold for 

 the reaction. We have developed a new Hessian-free method, inspired by 

 the LoweAndersen thermostat model, to prevent energy dipping below a 

 threshold in the localpair (LP) vibrational DOFs. The idea is to pump 

 the leaked energy to the corresponding local vibrational mode taken from 

 the other vibrational DOFs. We have applied the new correction protocol 

 on the ab-initio ground-state molecular dynamics simulation of the water 

 dimer (H2O)2, which dissociates due to unphysical ZPE spilling from 

 high-frequency OH modes. The LP-ZPE method has been able to prevent the 

 ZPE spilling of the OH stretching modes by pumping back the leaked 

 energy into the corresponding modes, while this energy is taken from the 

 other modes of the dimer itself, keeping the system as a microcanonical 

 ensemble.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000831554100012,

title = {Viral infection engenders bona fide and bystander subsets of 

 lung-resident memory B cells through a permissive mechanism},

author = {Claude Gregoire and Lionel Spinelli and Sergio Villazala-Merino and Laurine Gil and Maria Pia Holgado and Myriam Moussa and Chuang Dong and Ana Zarubica and Mathieu Fallet and Jean-Marc Navarro and Bernard Malissen and Pierre Milpied and Mauro Gaya},

doi = {10.1016/j.immuni.2022.06.002},

issn = {1074-7613},

year  = {2022},

date = {2022-07-01},

journal = {IMMUNITY},

volume = {55},

number = {7},

pages = {1216+},

abstract = {Lung-resident memory B cells (MBCs) provide localized protection against 

 reinfection in respiratory airways. Currently, the biology of these 

 cells remains largely unexplored. Here, we combined influenza and 

 SARS-CoV-2 infection with fluorescent-reporter mice to identify MBCs 

 regardless of antigen specificity. We found that two main 

 transcriptionally distinct subsets of MBCs colonized the lung 

 peribronchial niche after infec-tion. These subsets arose from different 

 progenitors and were both class switched, somatically mutated, and 

 intrinsically biased in their differentiation fate toward plasma cells. 

 Combined analysis of antigen spec-ificity and B cell receptor repertoire 

 segregated these subsets into ???bona fide???virus-specific MBCs and 

 ???bystander???MBCs with no apparent specificity for eliciting viruses 

 generated through an alternative permis-sive process. Thus, diverse 

 transcriptional programs in MBCs are not linked to specific effector 

 fates but rather to divergent strategies of the immune system to 

 simultaneously provide rapid protection from reinfec-tion while 

 diversifying the initial B cell repertoire.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000806828200002,

title = {Carbon diffusion in bcc- and bct-Fe: Influence of short-range C-C pair 

 interactions studied from first-principles calculations},

author = {Dmytro Kandaskalov and Liangzhao Huang and Johnathan Emo and Philippe Maugis},

doi = {10.1016/j.matchemphys.2022.126159},

issn = {0254-0584},

year  = {2022},

date = {2022-07-01},

journal = {MATERIALS CHEMISTRY AND PHYSICS},

volume = {286},

abstract = {Identifying the mechanisms of interstitial diffusion in iron is 

 important to understanding the low-temperature ageing of Fe-C ferritic 

 and martensitic alloys. In spite of the low solubility of carbon in 

 ferrite at equilibrium, carbon-rich areas are often found at segregated 

 grain boundaries and in Cottrell atmospheres around dislo-cations. 

 Carbon-rich areas also form by spinodal decomposition in martensite. In 

 those cases, carbon atoms experience short-range interactions, 

 susceptible to modify their migration behaviour. We performed 

 first-principles calculations to study the influence of these C-C 

 interactions on the migration of interstitial carbon in body -centered 

 iron. The ab initio energy database was introduced in kinetic Monte 

 Carlo simulations to compute the thermodynamic and kinetic parameters. 

 We found that the migration energies of carbon are largely affected by 

 the presence of a neighbouring carbon atom. We explain the evolution of 

 these energies by the relative stability of the C-C configurations 

 corresponding to stable and transition-state positions. The C-C pair 

 interactions slightly modify the ferrite/martensite transition 

 conditions and significantly change the carbon atomic migration path. 

 The latter leads to an increase of the diffusivity up to 10 times and an 

 important kinetic correlation at low temperature (< 300 K) and high 

 carbon contents (> 1 at.%).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000770897700001,

title = {A Lattice-Boltzmann study of premixed flames thermo-acoustic 

 instabilities},

author = {Karthik Bhairapurada and Bruno Denet and Pierre Boivin},

doi = {10.1016/j.combustflame.2022.112049},

issn = {0010-2180},

year  = {2022},

date = {2022-06-01},

journal = {COMBUSTION AND FLAME},

volume = {240},

abstract = {We present possibly for the first time Lattice-Boltzmann numerical 

 simulations of thermo-acoustic instabilities of premixed flames. We 

 study flames interacting with an imposed acoustic field where flames 

 submitted to a parametric instability can be observed, as well as plane 

 flames re-stabilized by the acoustic forcing. Self-induced 

 thermo-acoustic oscillations of flames propagating in narrow channels 

 are also studied, indicating an unexpected dependency with the channel 

 width. For both excited and self-excited flames, results confirm that 

 Lattice-Boltzmann method can capture the complex coupling between flame 

 dynamics and acoustics.(c) 2022 The Combustion Institute. Published by 

 Elsevier Inc. All rights reserved.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000804941300001,

title = {Lattice-Boltzmann modeling of buoyancy-driven turbulent flows},

author = {M. Taha and S. Zhao and A. Lamorlette and J. L. Consalvi and P. Boivin},

doi = {10.1063/5.0088409},

issn = {1070-6631},

year  = {2022},

date = {2022-05-01},

journal = {PHYSICS OF FLUIDS},

volume = {34},

number = {5},

abstract = {The pressure-based hybrid lattice-Boltzmann method presented by Farag et 

 al. [ ``A pressure-based regularized lattice-Boltzmann method for the 

 simulation of compressible flows, `` Phys. Fluids 32, 066106 (2020)] is 

 assessed for the simulation of buoyancy driven flows. The model is first 

 validated on Rayleigh-Benard and Rayleigh-Taylor two-dimensional cases. 

 A large-eddy simulation of a turbulent forced plume is then carried out, 

 and results are validated against experiments. Good overall agreement is 

 obtained, both for mean and fluctuation quantities, as well as global 

 entrainment. The self-similarity characteristic of the plume in the 

 far-field is also recovered.Published under an exclusive license by AIP 

 Publishing.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000798221900004,

title = {Discharge rate characterization for submerged grains flowing through a 

 hopper using DEM-LBM simulations},

author = {Jianhua Fan and Li-Hua Luu and Pierre Philippe and Gildas Noury},

doi = {10.1016/j.powtec.2022.117421},

issn = {0032-5910},

year  = {2022},

date = {2022-05-01},

journal = {POWDER TECHNOLOGY},

volume = {404},

abstract = {Submerged granular flows through an orifice were investigated 

 numerically in the context of sinkhole occur-rences during a flood due 

 to the presence of underground conduits. To account for fluid-solid 

 interaction at the pore-scale, we use a numerical modelling that 

 combines the Discrete Element Method (DEM) for the solid par-ticles with 

 the Lattice Boltzmann Method (LBM) for the fluid dynamics. The numerical 

 setup studied is a sub-merged granular discharge from a hopper, which is 

 shown to be particularly sensitive to hydraulic boundary conditions. 

 With a given choice of configuration, we performed a parametric study by 

 varying particle diameters, fluid viscosity and hopper orifice size, 

 enabling the exploration of the Archimedes number over five orders of 

 magnitude. The solid discharge rates are shown to have self-similar 

 temporal evolutions and the grains at the or-ifice display self-similar 

 velocity profiles, normalized by the maximum velocity reached at the 

 center of the ori-fice. In this paper, we finally propose an extension 

 of the classical Beverloo law that takes into account the effect of 

 fluid entrainment by the downward granular flow.(c) 2022 Elsevier B.V. 

 All rights reserved.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000798925200010,

title = {Morphology of dark matter haloes beyond triaxiality},

author = {G. Bonnet and E. Nezri and K. Kraljic and C. Schimd},

doi = {10.1093/mnras/stac1222},

issn = {0035-8711},

year  = {2022},

date = {2022-05-01},

journal = {MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY},

volume = {513},

number = {4},

pages = {4929-4944},

abstract = {The morphology of haloes inform about both cosmological and galaxy 

 formation models. We use the Minkowski Functionals (MFs) to characterize 

 the actual morphology of haloes, only partially captured by smooth 

 density profile, going beyond the spherical or ellipsoidal symmetry. We 

 employ semi-analytical haloes with NFW and alpha beta gamma-profile and 

 spherical or ellipsoidal shape to obtain a clear interpretation of MFs 

 as function of inner and outer slope, concentration and sphericity 

 parameters. We use the same models to mimic the density profile of 

 N-body haloes, showing that their MFs clearly differ as sensitive to 

 internal substructures. This highlights the benefit of MFs at the halo 

 scales as promising statistics to improve the spatial modelling of dark 

 matter, crucial for future lensing, Sunyaev-Zel'dovich, and X-ray mass 

 maps as well as dark matter detection based on high-accuracy data.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000793891300001,

title = {Pre-Dewar structure modulates protonated azaindole photodynamics},

author = {Ritam Mansour and Saikat Mukherjee and Max Jr. Pinheiro and Jennifer A. Noble and Christophe Jouvet and Mario Barbatti},

doi = {10.1039/d2cp01056a},

issn = {1463-9076},

year  = {2022},

date = {2022-05-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {24},

number = {20},

pages = {12346-12353},

abstract = {Recent experimental work revealed that the lifetime of the S-3 state of 

 protonated 7-azaindole is about ten times longer than that of protonated 

 6-azaindole. We simulated the nonradiative decay pathways of these 

 molecules using trajectory surface hopping dynamics after 

 photoexcitation into S-3 to elucidate the reason for this difference. 

 Both isomers mainly follow a common pi pi* relaxation pathway 

 involving multiple state crossings while coming down from S-3 to S-1 in 

 the subpicosecond time scale. However, the simulations reveal that the 

 excited-state topographies are such that while the 6-isomer can easily 

 access the region of nonadiabatic transitions, the internal conversion 

 of the 7-isomer is delayed by a pre-Dewar bond formation with a boat 

 conformation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000883226100001,

title = {Pulsated Herschel-Bulkley flows in two-dimensional channels: A model for 

 mucus clearance devices},

author = {Antoine Galko and Simon Gsell and Umberto D'Ortona and Laurent Morin and Julien Favier},

doi = {10.1103/PhysRevFluids.7.053301},

issn = {2469-990X},

year  = {2022},

date = {2022-05-01},

journal = {PHYSICAL REVIEW FLUIDS},

volume = {7},

number = {5},

abstract = {Pressure oscillations applied to human airways can help patients to 

 evacuate bronchial mucus, a highly non-Newtonian gel. To explore the 

 fluid mechanics aspects of these therapies, we perform numerical 

 simulations of pulsated non-Newtonian fluids in two-dimensional 

 channels. The fluid rheology is modeled with the Herschel-Bulkley law, 

 reproducing two essential nonlinear mechanical properties of the mucus, 

 namely, the yield-stress and shear-thinning/thickening properties. The 

 flow dynamics is simulated using the lattice-Boltzmann method over large 

 ranges of the three main nondimensional parameters, i.e., the pulsation 

 rate or Womersley number a, the flow index n quantifying the 

 shear-thinning/thickening effect, and the Bingham number controlling the 

 yield stress. The ratio between the fluctuating and average parts of the 

 oscillatory forcing is examined through three typical cases: a purely 

 oscillating flow, a weakly oscillating flow, and a strongly oscillating 

 flow. For each configuration, specific sets of parameters are found to 

 have a drastic effect on the dynamics of mucus plugs, which suggests new 

 therapeutic strategies for patients suffering from bronchial 

 obstructions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000832204400011,

title = {Restoring the conservativity of characteristic-based segregated models: 

 Application to the hybrid lattice Boltzmann method},

author = {G. Wissocq and T. Coratger and G. Farag and S. Zhao and P. Boivin and P. Sagaut},

doi = {10.1063/5.0083377},

issn = {1070-6631},

year  = {2022},

date = {2022-04-01},

journal = {PHYSICS OF FLUIDS},

volume = {34},

number = {4},

abstract = {A general methodology is introduced to build conservative numerical 

 models for fluid simulations based on segregated schemes, where mass, 

 momentum, and energy equations are solved by different methods. It is 

 especially designed here for developing new numerical discretizations of 

 the total energy equation and adapted to a thermal coupling with the 

 lattice Boltzmann method (LBM). The proposed methodology is based on a 

 linear equivalence with standard discretizations of the entropy 

 equation, which, as a characteristic variable of the Euler system, 

 allows efficiently decoupling the energy equation with the LBM. To this 

 extent, any LBM scheme is equivalently written under a finite-volume 

 formulation involving fluxes, which are further included in the total 

 energy equation as numerical corrections. The viscous heat production is 

 implicitly considered thanks to the knowledge of the LBM momentum flux. 

 Three models are subsequently derived: a first-order upwind, a 

 Lax-Wendroff, and a third-order Godunov-type schemes. They are assessed 

 on standard academic test cases: a Couette flow, entropy spot and vortex 

 convections, a Sod shock tube, several two-dimensional Riemann problems, 

 and a shock-vortex interaction. Three key features are then exhibited: 

 (1) the models are conservative by construction, recovering correct jump 

 relations across shock waves; (2) the stability and accuracy of entropy 

 modes can be explicitly controlled; and (3) the low dissipation of the 

 LBM for isentropic phenomena is preserved.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000746697400001,

title = {An experimental data-driven mass-spring model of flexible Calliphora 

 wings},

author = {Hung Truong and Thomas Engels and Henja Wehmann and Dmitry Kolomenskiy and Fritz-Olaf Lehmann and Kai Schneider},

doi = {10.1088/1748-3190/ac2f56},

issn = {1748-3182},

year  = {2022},

date = {2022-03-01},

journal = {BIOINSPIRATION & BIOMIMETICS},

volume = {17},

number = {2},

publisher = {IOP Publishing Ltd},

address = {TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND},

abstract = {Insect wings can undergo significant deformation during flapping motion 

 owing to inertial, elastic and aerodynamic forces. Changes in shape then 

 alter aerodynamic forces, resulting in a fully coupled fluid-structure 

 interaction (FSI) problem. Here, we present detailed three-dimensional 

 FSI simulations of deformable blowfly (Calliphora vomitoria) wings in 

 flapping flight. A wing model is proposed using a multi-parameter 

 mass-spring approach, chosen for its implementation simplicity and 

 computational efficiency. We train the model to reproduce static 

 elasticity measurements by optimizing its parameters using a genetic 

 algorithm with covariance matrix adaptation (CMA-ES). Wing models 

 trained with experimental data are then coupled to a high-performance 

 flow solver run on massively parallel supercomputers. Different features 

 of the modeling approach and the intra-species variability of elastic 

 properties are discussed. We found that individuals with different wing 

 stiffness exhibit similar aerodynamic properties characterized by 

 dimensionless forces and power at the same Reynolds number. We further 

 study the influence of wing flexibility by comparing between the 

 flexible wings and their rigid counterparts. Under equal prescribed 

 kinematic conditions for rigid and flexible wings, wing flexibility 

 improves lift-to-drag ratio as well as lift-to-power ratio and reduces 

 peak force observed during wing rotation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bufferand_2022,

title = {Implementation of multi-component Zhdanov closure in SOLEDGE3X},

author = {H Bufferand and J Balbin and S Baschetti and J Bucalossi and G Ciraolo and Ph Ghendrih and R Mao and N Rivals and P Tamain and H Yang and G Giorgiani and F Schwander and M Scotto d'Abusco and E Serre and J Denis and Y Marandet and M Raghunathan and P Innocente and D Galassi},

url = {https://doi.org/10.1088/1361-6587/ac4fac},

doi = {10.1088/1361-6587/ac4fac},

year  = {2022},

date = {2022-03-01},

journal = {Plasma Physics and Controlled Fusion},

volume = {64},

number = {5},

pages = {055001},

publisher = {IOP Publishing},

abstract = {The multi-component fluid closure derived by Zhdanov (2002 Transport Processes in Multicomponent Plasma (London: Taylor and Francis)) is implemented in the fluid code SOLEDGE3X-EIRENE to deal with arbitrary edge plasma composition. The closure assumes no distinction between species such as light versus heavy species separation. The work of Zhdanov is rewritten in a matricial form in order to clearly link friction forces and heat fluxes to the different species velocities and temperature gradients.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000751809800001c,

title = {Single-cell transcriptomics uncovers an instructive T-cell receptor role  in adult gamma delta T-cell lineage commitment},

author = {Sara Scaramuzzino and Delphine Potier and Robin Ordioni and Pierre Grenot and Dominique Payet-Bornet and Herve Luche and Bernard Malissen},

doi = {10.15252/embj.2021110023},

issn = {0261-4189},

year  = {2022},

date = {2022-02-17},

journal = {EMBO JOURNAL},

abstract = {After entering the adult thymus, bipotent T-cell progenitors give rise 

 to alpha beta or gamma delta T cells. To determine whether the gamma 

 delta T-cell receptor (TCR) has an instructive role in gamma delta 

 T-cell lineage commitment or only ``confirms'' a pre-established gamma 

 delta T-cell lineage state, we exploited mice lacking expression of LAT, 

 an adaptor required for gamma delta TCR signaling. Although these mice 

 showed a T-cell development block at the CD4(-)CD8(-) double-negative 

 third (DN3) stage, 0.3% of their DN3 cells expressed intermediate 

 levels of gamma delta TCR (further referred to as gamma delta(int)) at 

 their surface. Single-cell transcriptomics of LAT-deficient DN3 gamma 

 delta(int) cells demonstrated no sign of commitment to the gamma delta 

 T-cell lineage, apart from gamma delta TCR expression. Although the lack 

 of LAT is thought to tightly block DN3 cell development, we unexpectedly 

 found that 25% of LAT-deficient DN3 gamma delta(int) cells were 

 actively proliferating and progressed up to the DN4 stage. However, even 

 those cells failed to turn on the transcriptional program associated 

 with the gamma delta T-cell lineage. Therefore, the gamma delta TCR-LAT 

 signaling axis builds upon a yi5 T-cell uncommitted lineage state to 

 fully instruct adult gamma delta T-cell lineage specification.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{2022,

title = {Mechanisms for recirculation cells in granular flows in rotating cylindrical rough tumblers},

author = {Umberto D'Ortona and Nathalie Thomas and Richard M. Lueptow},

url = {http://dx.doi.org/10.1103/PhysRevE.105.014901},

doi = {10.1103/physreve.105.014901},

issn = {2470-0053},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Physical Review E},

volume = {105},

number = {1},

publisher = {American Physical Society (APS)},

abstract = {Friction at the endwalls of partially-filled horizontal rotating tumblers induces curvature and axial drift of particle trajectories in the surface flowing layer. Here we describe the results of a detailed discrete element method study of the dry granular flow of monodisperse particles in threedimensional cylindrical tumblers with endwalls and cylindrical wall that can be either smooth or rough. Endwall roughness induces more curved particle trajectories, while a smooth cylindrical wall enhances drift near the endwall. This drift induces recirculation cells near the endwall. The use of mixed roughness (cylindrical wall and endwalls having different roughness) shows the influence of each wall on the drift and curvature of particle trajectories as well as the modification of the free surface topography. The effects act in opposite directions and have variable magnitude along the length of the tumbler such that their sum determines both direction of net drift and the recirculation cells. Near the endwalls, the dominant effect is always the endwall effect, and the axial drift for surface particles is toward the endwalls. For long enough tumblers, a counter-rotating cell occurs adjacent to each of the endwall cells having a surface drift toward the center because the cylindrical wall effect is dominant there. These cells are not dynamically coupled with the two endwall cells. The competition between the drifts induced by the endwalls and the cylindrical wall determines the width and drift amplitude for both types of cells. },

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{w14010062,

title = {Wind-Induced Resuspension and Transport of Contaminated Sediment from the Rove Canal into the Etang De Berre, France},

author = {Elena Alekseenko and Bernard Roux and Konstantin Kuznetsov},

url = {https://www.mdpi.com/2073-4441/14/1/62},

doi = {10.3390/w14010062},

issn = {2073-4441},

year  = {2022},

date = {2022-01-01},

journal = {Water},

volume = {14},

number = {1},

abstract = {The present study concerns the erosion and transport of severely contaminated sediments in a Canal. It begins in the context of an engineering project aimed to re-introduce a forced convection at the entrance of this Canal by pumping marine water. The local wind is often strong enough to overpass the resuspension threshold; thus, there is a serious risk of downstream contamination of a Mediterranean lagoon. So, the goal is to evaluate this risk as a function of the pumping rate; this contamination is transported by the fine suspended particles. Different scenarios are investigated to determine the downstream transport of suspensions in terms of runoff. These scenarios (of 24 h) contains a succession of 3 periods: constant wind speed, wind slowdown and calm, for two opposite wind directions. Special attention is devoted to the modeling of complex mechanisms of erosion and resuspension during wind periods, deposition during windless periods and sediment consolidation. The main results concern the total flux of the suspended particles through the exit of the Canal at the confluence with the lagoon. It is shown that even for moderate runoff (<6 m3/s) this total flux is large enough, not only during the wind period, but also after several hours of calm.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000697391500020,

title = {Internal gravity waves in a stratified layer atop a convecting liquid 

 core in a non-rotating spherical shell},

author = {M. Bouffard and B. Favier and D. Lecoanet and M. Le Bars},

doi = {10.1093/gji/ggab343},

issn = {0956-540X},

year  = {2022},

date = {2022-01-01},

journal = {GEOPHYSICAL JOURNAL INTERNATIONAL},

volume = {228},

number = {1},

pages = {337-354},

abstract = {Seismic and magnetic observations have suggested the presence of a 

 stably stratified layer atop Earth's core. Such a layer could affect the 

 morphology of the geomagnetic field and the evolution of the core, but 

 the precise impact of this layer depends largely on its internal 

 dynamics. Among other physical phenomena, stratified layers host 

 internal gravity waves (IGW), which can be excited by adjacent 

 convective motions. Internal waves are known to play an important role 

 on the large-scale dynamics of the Earth's climate and on the long-term 

 evolution of stars. Yet, they have received relatively little attention 

 in the Earth's outer core so far and deserve detailed investigations in 

 this context. Here, we make a first step in that direction by running 

 numerical simulations of IGW in a non-rotating spherical shell in which 

 a stratified layer lies on top of a convective region. We use a 

 nonlinear equation of state to produce self-consistently such a 

 two-layer system. Both propagating waves and global modes coexist in the 

 stratified layer. We characterize the spectral properties of these waves 

 and find that energy is distributed across a wide range of frequencies 

 and length scales, that depends on the Prandtl number. For the control 

 parameters considered and in the absence of rotational and magnetic 

 effects, the mean kinetic energy in the layer is about 0.1 percent that 

 of the convective region. IGW produce perturbations in the gravity field 

 that may fall within the sensitivity limit of present-day instruments 

 and could potentially be detected in available data. We finally provide 

 a road map for future, more geophysically realistic, studies towards a 

 more thorough understanding of the dynamics and impact of internal waves 

 in a stratified layer atop Earth's core.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{BHAIRAPURADA2022112049,

title = {A Lattice-Boltzmann study of premixed flames thermo-acoustic instabilities},

author = {Karthik Bhairapurada and Bruno Denet and Pierre Boivin},

url = {https://www.sciencedirect.com/science/article/pii/S0010218022000682},

doi = {https://doi.org/10.1016/j.combustflame.2022.112049},

issn = {0010-2180},

year  = {2022},

date = {2022-01-01},

journal = {Combustion and Flame},

volume = {240},

pages = {112049},

abstract = {We present possibly for the first time Lattice-Boltzmann numerical simulations of thermo-acoustic instabilities of premixed flames. We study flames interacting with an imposed acoustic field where flames submitted to a parametric instability can be observed, as well as plane flames re-stabilized by the acoustic forcing. Self-induced thermo-acoustic oscillations of flames propagating in narrow channels are also studied, indicating an unexpected dependency with the channel width. For both excited and self-excited flames, results confirm that Lattice-Boltzmann method can capture the complex coupling between flame dynamics and acoustics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}