Influence of the long-range corrections on the interfacial properties of molecular models using Monte Carlo simulation [PDF]
The Journal of Chemical Physics, 2013 We analyze the influence of the long-range corrections, due to the dispersive term of the intermolecular potential energy, on the surface tension using direct simulation of the vapour-liquid interface of different molecular models. Although several calculation methods have been proposed recently to compute the fluid-fluid interfacial properties, the ...
José Manuel Mı́guez +2 more
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SMILES-based QSAR and molecular docking studies of chalcone analogues as potential anti-colon cancer [PDF]
Scientific ReportsQSAR modeling was applied to predict the anti-colon activity (against HT-29) of 193 chalcone derivatives using the Monte Carlo method, based on the index of ideality correlation (IIC) target function.
Abolfazl Askarzade +2 more
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Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes [PDF]
Advanced Theory and Simulations, 2019 Herein, a hybrid Monte Carlo (MC)/molecular dynamics (MD) simulation protocol that properly accounts for the extraordinary structural flexibility of metal–organic frameworks (MOFs) is developed and validated.
Sven M. J. Rogge +8 more
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The liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials [PDF]
The Journal of Chemical Physics, 2013 The liquid structure of tetrachloroethene has been investigated on the basis of measured neutron and X-ray scattering structure factors, applying molecular dynamics simulations and reverse Monte Carlo (RMC) modeling with flexible molecules and interatomic potentials.
Orsolya Gereben, László Pusztai
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An electric stopping power model for Monte Carlo and molecular dynamics simulation of ion implantation into silicon [PDF]
Proceedings of 11th International Conference on Ion Implantation Technology, 1996 We develop a phenomenological model of electronic stopping power for modeling the physics of ion implantation into crystalline silicon. In the framework of effective charge theory, this electronic stopping power for an ion is factorized into (i) a globally averaged effective charge taking into account effects of close and distant collisions by target ...
Dan Cai +5 more
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Molecular mobility with respect to accessible volume in Monte Carlo lattice model for polymers [PDF]
Physica A: Statistical Mechanics and its Applications, 2016 Abstract A three-dimensional cubic Monte Carlo lattice model is considered to test the impact of volume on the molecular mobility of amorphous polymers. Assuming classic polymer chain dynamics, the concept of locked volume limiting the accessible volume around the polymer chains is introduced.
Julie Diani, Pierre Gilormini
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Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations [PDF]
The Journal of Physical Chemistry A, 2021 16 pages, 10 ...
Vincent Dufour‐Décieux +2 more
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The Journal of Physical Chemistry A, 2019 Molecular dynamics (MD) simulation of complex chemistry typically involves thousands of atoms propagating over millions of time steps, generating a wealth of data. Traditionally these data are used to calculate some aggregate properties of the system and then discarded, but we propose that these data can be reused to study related chemical systems ...
Enze Chen +5 more
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Modeling and simulation of the gas behavior in a gas centrifuge rotor in the presence of hydrogen fluoride light gas by DSMC and Onsager-pancake [PDF]
مجله علوم و فنون هستهای, 2021 The gas behavior within a centrifuge machine can be divided into molecular and continuum. The Boltzmann equation is an accurate method for studying the behavior of gas in all areas of a centrifuge.
M. Khajenoori +3 more
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MONTE CARLO SIMULATION ON THE ION HYDRATE CLUSTER IN MOLECULAR MODEL
Journal of Atmospheric Electricity, 1997 Ken Suzuki
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