Jean-Marc Leyssale

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The goal of this paper is to evaluate non-parametric algorithms that achieve 3D texture synthesis from a single 2D sample. The algorithms under study are variants of the algorithm proposed by Wei and Levoy [1]. Several authors have proposed different algorithms that intend to better reproduce, in the output texture, the diversity learned in the input(More)
We report on results on the crystal nucleation and growth of nitrogen. Using molecular dynamics simulations, we show that while nucleation proceeds into the metastable alpha-phase (i.e., the crystalline phase associated with the lowest free energy barrier of formation), growth of the crystallite proceeds through a reorganization of the nucleus into the(More)
The goal of this paper is to evaluate several extensions of Wei and Levoy's algorithm [1] for the synthesis of laminar volumetric textures constrained only by a single 2D sample. Hence, we shall also review in a unified form the improved algorithm proposed by Kopf et al.[2] and the particular histogram matching approach of Chen and Wang [3]. Developing a(More)
We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons, and two heptagons, resulting from local rearrangements around a divacancy in pristine graphene, or nanotubes. This defect can be inserted in sheets or tubes either individually or as extended defect lines. Sheets or tubes containing only this(More)
We report on a computer simulation study of the early stages of the crystallization of molecular nitrogen. First, we study how homogeneous nucleation takes place in supercooled liquid N(2) for a moderate degree of supercooling. Using the umbrella sampling technique, we determine the free energy barrier of formation for a critical nucleus of N(2). We show(More)
The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic(More)
The molecular motion of methane (CH(4)) and carbon dioxide (CO(2)) sorbed in the two independent pore networks, being termed hereafter as large cavity (LC) and sinusoidal channel (SC) regions of the siliceous MWW-framework-type zeolite ITQ-1, is studied by means of atomistic computer simulation. Equilibrium molecular dynamics predicts different loading(More)
We report on a theoretical study of the gas-phase decomposition of boron trichloride in the presence of hydrogen radicals using ab initio energetic calculations coupled to TST, RRKM, and VTST-VRC kinetic calculations. In particular, we present an addition-elimination mechanism (BCl(3) + H → BHCl(2) + Cl) allowing for a much more rapid consumption of BCl(3)(More)
We report on a molecular simulation study of the homogeneous nucleation of CO2 in the supercooled liquid at low pressure (P = 5 MPa) and for degrees of supercooling ranging from 32% to 60%. In all cases, regardless of the degree of supercooling, the structure of the crystal nuclei is that of the Pa3 phase, the thermodynamically stable phase. For the more(More)