scholarly journals Improving Molecular Simulation Models of Adsorption in Porous Materials: Interdependence between Domains

2013 ◽  
Vol 68 (2) ◽  
pp. 309-318 ◽  
Author(s):  
J. Puibasset
Keyword(s):  
Porous Materials ◽  
Molecular Simulation ◽  
Simulation Models

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.

Molecular Simulation of Adsorption and Transport in Hierarchical Porous Materials

Langmuir ◽  
2013 ◽  
Vol 29 (25) ◽  
pp. 7864-7875 ◽  
Author(s):  
Benoit Coasne ◽  
Anne Galarneau ◽  
Corine Gerardin ◽  
François Fajula ◽  
François Villemot
Keyword(s):  
Porous Materials ◽  
Molecular Simulation ◽  
Hierarchical Porous

scholarly journals Adsorption equilibrium of nitrogen dioxide in porous materials

2018 ◽  
Vol 20 (6) ◽  
pp. 4189-4199 ◽  
Author(s):  
I. Matito-Martos ◽  
A. Rahbari ◽  
A. Martin-Calvo ◽  
D. Dubbeldam ◽  
T. J. H. Vlugt ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Nitrogen Dioxide ◽  
Porous Materials ◽  
Molecular Simulation ◽  
Adsorption Equilibrium ◽  
Reactive System ◽  
Dinitrogen Tetroxide

The effect of confinement on the equilibrium reactive system containing nitrogen dioxide and dinitrogen tetroxide is studied by molecular simulation and the reactive Monte Carlo (RxMC) approach.

Molecular simulation of capillary phase transitions in flexible porous materials

2018 ◽  
Vol 148 (12) ◽  
pp. 124115 ◽  
Author(s):  
Vincent K. Shen ◽  
Daniel W. Siderius ◽  
Nathan A. Mahynski
Keyword(s):  
Phase Transitions ◽  
Porous Materials ◽  
Molecular Simulation
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