scholarly journals Structural-kinetic-thermodynamic relationships identified from physics-based molecular simulation models

2018 ◽  
Vol 148 (20) ◽  
pp. 204111 ◽  
Author(s):  
Joseph F. Rudzinski ◽  
Tristan Bereau
Keyword(s):  
Molecular Simulation ◽  
Simulation Models ◽  
Thermodynamic Relationships

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 Emergent chirality in achiral liquid crystals: insights from molecular simulation models of the behaviour of bent-core mesogens

2018 ◽  
Vol 45 (13-15) ◽  
pp. 1996-2009 ◽  
Author(s):  
Juho S. Lintuvuori ◽  
Gary Yu ◽  
Martin Walker ◽  
Mark R. Wilson
Keyword(s):  
Liquid Crystals ◽  
Molecular Simulation ◽  
Simulation Models

Bridging molecular simulation models and elastic theories for amphiphilic membranes

2018 ◽  
Vol 149 (1) ◽  
pp. 014902
Author(s):  
Adrien Berthault ◽  
Marco Werner ◽  
Vladimir A. Baulin
Keyword(s):  
Molecular Simulation ◽  
Simulation Models

scholarly journals Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite

2016 ◽  
Author(s):  
Evgeniy Myshakin ◽  
Wissam Saidi ◽  
Vyacheslav Romanov ◽  
Randall Cygan ◽  
Kenneth Jordan ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Simulation ◽  
Simulation Models ◽  
Sodium Montmorillonite
Sign in / Sign up

Export Citation Format

Share Document