Results 41 to 50 of about 1,397,612 (367)

A NEW, EFFECTIVE METHOD FOR COMPUTING THE INTERACTION POTENTIAL OF HARD CYCLIC MULTIMER SYSTEMS

TASK Quarterly, 2015
Studies of efficiency of several methods for calculating the interaction potential of a pair of two-dimensional hard cyclic multimers – molecules formed by hard disks (atoms) placed at the vertices of a regular polygon – are reported in this work.
MIKOŁAJ BILSKI
doaj   +1 more source

Mode excitation Monte Carlo simulations of mesoscopically large membranes [PDF]

J. Chem. Phys. 128, 184105 (2008), 2008
Solvent-free coarse grained models represent one of the most promising approaches for molecular simulations of mesoscopically large membranes. In these models, the size of the simulated membrane is limited by the slow relaxation time of longest bending mode.
arxiv   +1 more source

Molecular simulation of competing sorption of U(VI) on the surface of clay and mineral wastes [PDF]

BIO Web of Conferences
In-situ uranium extraction technology, nuclear fuel processing, water purification require detailed study of sorption process of U(VI) and some compete coxisting ions onto clay and waste materials.
Sharafutdinov Ulugbek, Razhabboev Ibodulla, Kadirova Zukhra, Nusretov Rafael, Daminova Shakhlo, Koldarov Albert, Abdurakhmonov Odil   +6 more
doaj   +1 more source

Material Modeling in Semiconductor Process Applications

Journal of Microelectronic Manufacturing, 2020
During the past decade, significant progress has been achieved in the application of material modeling to aid technology development in semiconductor manufacturing companies such as Intel.
Boris A. Voinov, Patrick H. Keys, Stephen M. Cea, Ananth P. Kaushik, Mark A. Stettler   +4 more
doaj   +1 more source

Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface [PDF]

Journal of the Serbian Chemical Society, 2015
A quantitative structure - property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area,
Olariu Tudor, Vlaia Vicenţiu, Ciubotariu Ciprian, Dragoş Dan, Ciubotariu Dan, Mracec Mircea   +5 more
doaj   +1 more source

Modeling of RAFT Polymerization Processes Using an Efficient Monte Carlo Algorithm in Julia

, 2016
A kinetic Monte Carlo model of a reversible addition–fragmentation chain transfer (RAFT) process is presented. The algorithm has been developed and implemented in Julia for the three main RAFT theories under current discussion (slow fragmentation ...
Esteban Pintos, C. Sarmoria, A. Brandolin, M. Asteasuain   +3 more
semanticscholar   +1 more source

Direct simulation Monte Carlo on petaflop supercomputers and beyond

The Physics of Fluids, 2019
The gold-standard definition of the Direct Simulation Monte Carlo (DSMC) method is given in the 1994 book by Bird [Molecular Gas Dynamics and the Direct Simulation of Gas Flows (Clarendon Press, Oxford, UK, 1994)], which refined his pioneering earlier ...
S. Plimpton, S. G. Moore, Arnaud Borner, A. Stagg, T. Koehler, J. Torczynski, M. Gallis   +6 more
semanticscholar   +1 more source

Transcriptional regulation of lineage commitment--a stochastic model of cell fate decisions. [PDF]

PLoS Computational Biology, 2013
Molecular mechanisms employed by individual multipotent cells at the point of lineage commitment remain largely uncharacterized. Current paradigms span from instructive to noise-driven mechanisms.
Jose Teles, Cristina Pina, Patrik Edén, Mattias Ohlsson, Tariq Enver, Carsten Peterson   +5 more
doaj   +1 more source

Single-particle Excitation Spectra of C$_{60}$ Molecules and Monolayers

, 2006
In this paper we present calculations of single-particle excitation spectra of neutral and three-electron-doped Hubbard C$_{60}$ molecules and monolayers from large-scale quantum Monte Carlo simulations and cluster perturbation theory. By a comparison to
A. John Berlinsky, Catherine Kallin, Erik S. Sørensen, F. Lin, Fei Lin, G. Baskaran, K. Holczer   +6 more
core   +1 more source

Performance evaluation of the simplified spherical harmonics approximation for cone-beam X-ray luminescence computed tomography imaging [PDF]

Journal of Innovative Optical Health Sciences, 2017
As an emerging molecular imaging modality, cone-beam X-ray luminescence computed tomography (CB-XLCT) uses X-ray-excitable probes to produce near-infrared (NIR) luminescence and then reconstructs three-dimensional (3D) distribution of the probes from ...
Haibo Zhang, Guohua Geng, Yanrong Chen, Fengjun Zhao, Yuqing Hou, Huangjian Yi, Shunli Zhang, Jingjing Yu, Xiaowei He   +8 more
doaj   +1 more source