scholarly journals Adsorption of ethanol molecules on the Al (1 1 1) surface: a molecular dynamic study

2019 ◽  
Vol 6 (1) ◽  
pp. 181189 ◽  
Author(s):  
Pingan Liu ◽  
Junpeng Liu ◽  
Mengjun Wang
Keyword(s):  
Force Field ◽  
Molecular Dynamic ◽  
Single Molecule ◽  
Adsorption Process ◽  
Hydroxyl Group ◽  
Hydroxyl Groups ◽  
Dynamic Simulations ◽  
Adsorption Processes ◽  
Different Temperatures ◽  
Reaxff Force Field

The adsorption process of ethanol molecules on Al slabs was investigated by molecular dynamic simulations with a ReaxFF force field. The force field used in this paper has been validated by comparing adsorption energy results with quantum mechanical (QM) calculations. All simulations were performed under the canonical (NVT) ensemble. The single-molecule adsorption simulation shows that the hydroxyl group plays a more important role in the whole progress than the ethyl group. Besides, decomposition of hydroxyl groups was also observed during multimolecule adsorption processes. Simulations of adsorption processes of Al slab by ethanol molecules at different temperatures and pressures (controlled by the number of ethanol molecules) was also performed. System energy and radial distribution function (RDF) plots were invoked to describe adsorption processes and centro-symmetry parameter (CSP) analysis was adopted to study the surface properties with coating layers. Our results indicate that the whole adsorption process can be divided into two periods and the greater the pressure, the more ethanol molecules diffuse into the Al slab. How raising the temperature helps the adsorption processes is related to the initial number of molecules. The crystal structure of the Al surface will become amorphous under the constant impact of ethanol molecules.

scholarly journals Molecular dynamic simulations on TKX-50/HMX cocrystal

RSC Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 6795-6799 ◽  
Author(s):  
Shuling Xiong ◽  
Shusen Chen ◽  
Shaohua Jin ◽  
Zhe Zhang ◽  
Yan Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

TKX-50/HMX cocrystal model was established and calculated using PCFF force field by molecular dynamics simulations.

scholarly journals Elastic properties of cement phases using molecular dynamic simulation

2021 ◽  
Author(s):  
Mohamed Arar
Keyword(s):  
Force Field ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Elastic Properties ◽  
Dynamic Simulation ◽  
Young Modulus ◽  
Hydration Products ◽  
Dynamic Simulations ◽  
Packing Factor ◽  
Shed Light

The goal of this thesis is to shed light on the elastic properties, especially the Young modulus, of clinker phases and hydration products of cement paste through molecular dynamic simulation by COMPASS force field. The parameters that can affect the elastic properties of cement phases were also targeted, with special attention paid to analog C-S-H minerals, in which the Tobermorite family and Jennite were simulated to render their structures representative of C-S-H structure. The molecular dynamic simulations of this study show that CO force field can be applicable for most clinker phases and hydration products. Jennite, with its porosity and finite silicate chain accounted for, can be considered the closer and representative structure of C-S-H. In addition, this study confirms the important effect of C/S ratio, packing factor and chain length on elastic properties of C-S-H.

scholarly journals STRUCTURAL CHARACTERISTICS OF 8-CROWN-6 MOLECULE IN METHANOL AND ACETONITRILE

2018 ◽  
Vol 59 (4) ◽  
pp. 22 ◽  
Author(s):  
Irina A. Kuz'mina ◽  
Tatiana R. Usacheva ◽  
Mariya A. Volkova ◽  
Natalia V. Belova ◽  
Valentin A. Sharnin
Keyword(s):  
Hydrogen Bonds ◽  
Force Field ◽  
Molecular Dynamic ◽  
Quantum Chemical ◽  
Structural Characteristics ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Stable Conformation ◽  
Atomic Force ◽  
Basic Set

Quantum-chemical calculations of stable conformation of the molecule of 18-crown-6 ether (18C6) were carried for its free state in methanol (MeOH) and acetonitrile (AN) using GAUSSIAN 03 program. The DFT version and cc-pVTZ basic set was used. The values of mean lifetimes of hydrogen bonds between the methanol molecules as well as between 18C6 and methanol in MeOH-MeOH и 18C6-{MeOH-MeOH} systems were calculated by molecular dynamic simulations in NVT- ensemble applying GROMACS 4.5.4 software for OPLS-AA full-atomic force field .

scholarly journals Wetting of pristine and functionalized nanocrystalline cellulose

2019 ◽  
Author(s):  
Lucas Nascimento Trentin ◽  
Munir Salomao Skaf
Keyword(s):  
Md Simulations ◽  
Contact Angles ◽  
Nanocrystalline Cellulose ◽  
Hydroxyl Group ◽  
Hydroxyl Groups ◽  
Biotechnological Applications ◽  
Dynamic Simulations ◽  
Surface Hydrophilicity ◽  
Charmm Force Field ◽  
Low Levels

Molecular dynamic simulations were used to investigate the wetting behavior of nanocrystalline cellulose allomorphs. Three 40ns independent MD simulations using CHARMM force field gave droplet profiles, whose contact angles were obtained with LBADSA plugin for ImageJ. Surface hydrophilicity was related to hydroxyl group availability for hydrogen bonding. Oxidation of C6 hydroxyl groups significantly boosts surface hydrophilicity, and even low levels of modification (~7%) leads to contact angles close to zero degrees. These data can be useful for biotechnological applications.

scholarly journals Elastic properties of cement phases using molecular dynamic simulation

2021 ◽  
Author(s):  
Mohamed Arar
Keyword(s):  
Force Field ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Elastic Properties ◽  
Dynamic Simulation ◽  
Young Modulus ◽  
Hydration Products ◽  
Dynamic Simulations ◽  
Packing Factor ◽  
Shed Light

The goal of this thesis is to shed light on the elastic properties, especially the Young modulus, of clinker phases and hydration products of cement paste through molecular dynamic simulation by COMPASS force field. The parameters that can affect the elastic properties of cement phases were also targeted, with special attention paid to analog C-S-H minerals, in which the Tobermorite family and Jennite were simulated to render their structures representative of C-S-H structure. The molecular dynamic simulations of this study show that CO force field can be applicable for most clinker phases and hydration products. Jennite, with its porosity and finite silicate chain accounted for, can be considered the closer and representative structure of C-S-H. In addition, this study confirms the important effect of C/S ratio, packing factor and chain length on elastic properties of C-S-H.

Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field

2009 ◽  
Vol 30 (6) ◽  
pp. 910-921 ◽  
Author(s):  
Amanda M. Salisburg ◽  
Ashley L. Deline ◽  
Katrina W. Lexa ◽  
George C. Shields ◽  
Karl N. Kirschner
Keyword(s):  
Force Field ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations
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