scholarly journals SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

2011 ◽  
Vol 115 (38) ◽  
pp. 11154-11169 ◽  
Author(s):  
Carlos Avendaño ◽  
Thomas Lafitte ◽  
Amparo Galindo ◽  
Claire S. Adjiman ◽  
George Jackson ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Force Field ◽  
Single Site ◽  
Coarse Grained ◽  
Molecular Fluids ◽  
Coarse Grained Model

SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range

2015 ◽  
Vol 113 (9-10) ◽  
pp. 1228-1249 ◽  
Author(s):  
Olga Lobanova ◽  
Carlos Avendaño ◽  
Thomas Lafitte ◽  
Erich A. Müller ◽  
George Jackson
Keyword(s):  
Force Field ◽  
Wide Temperature Range ◽  
Single Site ◽  
Coarse Grained ◽  
Molecular Fluids ◽  
Temperature Range ◽  
Coarse Grained Model

scholarly journals SAFT-γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions

2018 ◽  
Vol 122 (39) ◽  
pp. 9161-9177 ◽  
Author(s):  
Sadia Rahman ◽  
Olga Lobanova ◽  
Guadalupe Jiménez-Serratos ◽  
Carlos Braga ◽  
Vasilios Raptis ◽  
...  
Keyword(s):  
Force Field ◽  
Intramolecular Interactions ◽  
Coarse Grained ◽  
Molecular Fluids ◽  
Linear Alkanes

scholarly journals Efficient prediction of thermodynamic properties of quadrupolar fluids from simulation of a coarse-grained model: The case of carbon dioxide

2008 ◽  
Vol 128 (10) ◽  
pp. 104501 ◽  
Author(s):  
B. M. Mognetti ◽  
L. Yelash ◽  
P. Virnau ◽  
W. Paul ◽  
K. Binder ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Thermodynamic Properties ◽  
Coarse Grained ◽  
Coarse Grained Model ◽  
Efficient Prediction

scholarly journals Structural-Kinetic-Thermodynamic Relationships Identified from Physics-based Molecular Simulation Models

2017 ◽  
Author(s):  
Joseph F. Rudzinski ◽  
Tristan Bereau
Keyword(s):  
Thermodynamic Properties ◽  
Force Field ◽  
Molecular Simulation ◽  
Simulation Models ◽  
Coarse Grained ◽  
Kinetic Properties ◽  
Coarse Grained Model ◽  
Forbidden Configurations ◽  
Force Field Parameters ◽  
Representative System

Coarse-grained molecular simulation models have provided immense, often general, insight into the complex behavior of condensed-phase systems, but suffer from a lost connection to the true dynamical properties of the underlying system. In general, the physics that is built into a model shapes the free-energy landscape, restricting the attainable static and kinetic properties. In this work, we perform a detailed investigation into the property interrelationships resulting from these restrictions, for a representative system of the helix-coil transition. Inspired by high-throughput studies, we systematically vary force-field parameters and monitor their structural, kinetic, and thermodynamic properties. The focus of our investigation is a simple coarse-grained model, which accurately represents the underlying structural ensemble, i.e., effectively avoids sterically-forbidden configurations. As a result of this built-in physics, we observe a rather large restriction in the topology of the networks characterizing the simulation kinetics. When screening across force-field parameters, we find that structurally-accurate models also best reproduce the kinetics, suggesting structural-kinetic relationships for these models. Additionally, an investigation into thermodynamic properties reveals a link between the cooperativity of the transition and the network topology at a single reference temperature.

scholarly journals Coarse-grained Simulation of Anionic Surfactant Sodium Dodecyl Sulfate

2021 ◽  
Author(s):  
Xiang-feng Jia ◽  
Jing-fei Chen ◽  
Hui-xue Ren ◽  
Qi Wang ◽  
Wen Xu ◽  
...  
Keyword(s):  
Force Field ◽  
Sodium Dodecyl ◽  
Coarse Grained ◽  
Inversion Method ◽  
Ionic Surfactant ◽  
Coarse Grained Model ◽  
Piecewise Function ◽  
Martini Force Field ◽  
Improved Model ◽  
Vdw Interaction

Abstract Through analyzing the deficiency of the current coarse-grained (CG) model, a new CG model for the ionic surfactant was proposed based on the Martini force field and iterative Boltzmann inversion method. In this model, the electrostatic interaction can be tackled by using a self-defined piecewise function to avoid the disadvantage of using coarse-grained solvents, and the VDW interaction parameters were derived by iterative methods. Using the improved model, the radial distribution function of NaCl and SDS solution in all-atom OPLS can be completely reproduced. The successful setup of the new coarse-grained model provides a good example of the construction of a high-precision coarse-grained force field.

SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes

2013 ◽  
Vol 117 (9) ◽  
pp. 2717-2733 ◽  
Author(s):  
Carlos Avendaño ◽  
Thomas Lafitte ◽  
Claire S. Adjiman ◽  
Amparo Galindo ◽  
Erich A. Müller ◽  
...  
Keyword(s):  
Greenhouse Gases ◽  
Force Field ◽  
Coarse Grained ◽  
Molecular Fluids

scholarly journals The MARTINI Force Field:  Coarse Grained Model for Biomolecular Simulations

2007 ◽  
Vol 111 (27) ◽  
pp. 7812-7824 ◽  
Author(s):  
Siewert J. Marrink ◽  
H. Jelger Risselada ◽  
Serge Yefimov ◽  
D. Peter Tieleman ◽  
Alex H. de Vries
Keyword(s):  
Force Field ◽  
Coarse Grained ◽  
Coarse Grained Model ◽  
Martini Force Field ◽  
Biomolecular Simulations

Developing Coarse-Grained Force Fields of Poly (methylmethacrylate-b-2-vinylpyridine) from Atomistic Simulation

2012 ◽  
Vol 562-564 ◽  
pp. 123-128 ◽  
Author(s):  
Bo Du ◽  
Zi Lu Wang ◽  
Xue Hao He
Keyword(s):  
Mechanical Properties ◽  
Force Field ◽  
Self Assembly ◽  
Atomistic Simulation ◽  
Polymer Melts ◽  
Coarse Grained ◽  
Atomistic Simulations ◽  
Inversion Method ◽  
Coarse Grained Model ◽  
Vinyl Pyridine

A coarse-grained force field for poly (methylmethacrylate-b-2-vinyl pyridine) is developed based on the Iterative Boltzmann Inversion method. The proposed coarse-grained model, successfully reproduced the properties of the polymer melts obtained from atomistic simulations, may provide an efficient way to study their mechanical properties and self-assembly behaviors.

scholarly journals SAFT-γ force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour–liquid interfacial tension data

2016 ◽  
Vol 114 (18) ◽  
pp. 2597-2614 ◽  
Author(s):  
Pedro Morgado ◽  
Olga Lobanova ◽  
Erich A. Müller ◽  
George Jackson ◽  
Miguel Almeida ◽  
...  
Keyword(s):  
Interfacial Tension ◽  
Force Field ◽  
Coarse Grained ◽  
Molecular Fluids

Structure and pair correlations of a simple coarse grained model for supercritical carbon dioxide

2009 ◽  
Vol 107 (4-6) ◽  
pp. 331-341 ◽  
Author(s):  
B.M. Mognetti ◽  
M. Oettel ◽  
P. Virnau ◽  
L. Yelash ◽  
K. Binder
Keyword(s):  
Carbon Dioxide ◽  
Supercritical Carbon Dioxide ◽  
Coarse Grained ◽  
Pair Correlations ◽  
Coarse Grained Model ◽  
Supercritical Carbon
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