Formation Mechanisms and Packing Structures of Alkoxyl and Alkyl Monolayers on Si(111):  Theoretical Studies with Quantum Chemistry and Molecular Simulation Models

Langmuir ◽  
2003 ◽  
Vol 19 (18) ◽  
pp. 7652-7661 ◽  
Author(s):  
Yong Pei ◽  
Jing Ma ◽  
Yuansheng Jiang
Keyword(s):  
Quantum Chemistry ◽  
Molecular Simulation ◽  
Simulation Models ◽  
Formation Mechanisms ◽  
Theoretical Studies

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.

Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis

2011 ◽  
Vol 964 (1-3) ◽  
pp. 207-212 ◽  
Author(s):  
Chao Liu ◽  
Jinbao Huang ◽  
Xiaolu Huang ◽  
Haojie Li ◽  
Zhi Zhang
Keyword(s):  
Formation Mechanisms ◽  
Theoretical Studies ◽  
Cellulose Pyrolysis

Quantum Chemistry Theoretical Studies on Molecular Structures of Polybutadiene

2009 ◽  
Vol 87-88 ◽  
pp. 130-133
Author(s):  
Ming Zhang ◽  
Zhi Xiong Huang ◽  
Min Xian Shi
Keyword(s):  
Molecular Weight ◽  
Quantum Chemistry ◽  
Function Theory ◽  
Single Point ◽  
Zero Point ◽  
Dft Method ◽  
Density Function Theory ◽  
Molecular Structures ◽  
Theoretical Studies ◽  
Point Energy

The Density Function Theory (DFT) method are employed to study the geometries of the polybutadiene （C4H6）n（n=3，4，5）on the base of B3LYP/6-311+G in the paper. the polybutadiene have five isomers, including Cis-1，4-polybutadiene, Trans-1, 4-polybutadiene, Isotactic1, 2-polybutadiene, Syndiotactic1，2-polybutadiene, Atactic1, 2-polybutadiene. The molecular structures of each isomer were evaluated on the basis of single point energy with zero point vibration correction. The results show that the energies of polybutadiene varied with increase of molecular weight.

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