Molecular Dynamics Simulations of Interaction between the Mixture of Glycerol and 1,6-Hexanediol and Silicon Dioxide Surface

2013 ◽  
Vol 291-294 ◽  
pp. 716-721
Author(s):  
Zhan Xiu Chen ◽  
Guan Yi Chen ◽  
Wei Juan Lan
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Silicon Dioxide ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Self Diffusion ◽  
Amorphous Silicon Dioxide ◽  
Method Of Molecular Dynamics ◽  
Dynamics Simulations ◽  
Self Diffusion Coefficient

The interaction between amorphous silicon dioxide (SiO2) with surface (100) and mixture of glycerol and 1,6-hexanediol was simulated with periodic boundary conditions using the method of molecular dynamics. The properties of silicon dioxide depend on polarity of the groups of the surface. The simulation was respectively calculated that silicon dioxide surface with all silanol groups (Si-OH bonds) or all Si-O bonds interacts with hydroxyl of mixture of glycerol and 1,6-hexanediol in the paper. The results show that the peak of radial distribution function of hydroxyl of mixture on silicon dioxide surface with Si-O bonds is higher than that of the hydroxyl of the mixture on the surface with Si-OH bonds. And self-diffusion coefficient of hydroxyl of the mixture on the surface with the Si-O bonds was smaller than that of hydroxyl of the mixture on the surface with the Si-OH bonds. Interaction energy of silicon dioxide surface with Si-O bonds and the mixture is stronger than that of silicon dioxide surface with Si-O bonds and the mixture at different temperature respectively.

Computer-Generated Structural Models for a-Si:H

1988 ◽  
Vol 141 ◽  
Author(s):  
Laurent J. Lewis ◽  
Normand Mousseau ◽  
FranÇois Drolet
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Amorphous Silicon ◽  
Periodic Boundary ◽  
Hydrogenated Amorphous Silicon ◽  
Structural Models ◽  
Periodic Boundary Conditions ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous ◽  
Good Agreement

AbstractA new algorithm for generating fully-coordinated hydrogenated amorphous silicon models with periodic boundary conditions is presented. The hydrogen is incorporated into an a-Si matrix by a bond-switching process similar to that proposed by Wooten, Winer, and Weaire, making sure that four-fold coordination is preserved and that no rings with less than 5 members are created. After each addition of hydrogen, the structure is fully relaxed. The models so obtained, to be used as input to molecular dynamics simulations, are found to be in good agreement with experiment. A model with 12 at.% H is discussed in detail.

scholarly journals Evidence for Glass Behavior in Amorphous Carbon

2020 ◽  
Vol 6 (3) ◽  
pp. 50 ◽  
Author(s):  
Steven Best ◽  
Jake B. Wasley ◽  
Carla de Tomas ◽  
Alireza Aghajamali ◽  
Irene Suarez-Martinez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Glass Transition ◽  
Transition Temperature ◽  
Amorphous Carbon ◽  
The Self ◽  
Self Diffusion ◽  
Dynamics Simulations ◽  
Self Diffusion Coefficient ◽  
Glass Behavior

Amorphous carbons are disordered carbons with densities of circa 1.9–3.1 g/cc and a mixture of sp2 and sp3 hybridization. Using molecular dynamics simulations, we simulate diffusion in amorphous carbons at different densities and temperatures to investigate the transition between amorphous carbon and the liquid state. Arrhenius plots of the self-diffusion coefficient clearly demonstrate that there is a glass transition rather than a melting point. We consider five common carbon potentials (Tersoff, REBO-II, AIREBO, ReaxFF and EDIP) and all exhibit a glass transition. Although the glass-transition temperature (Tg) is not significantly affected by density, the choice of potential can vary Tg by up to 40%. Our results suggest that amorphous carbon should be interpreted as a glass rather than a solid.

scholarly journals Investigation of Pressure Effect on Structure of 3Al2O3.2SiO2 System

2019 ◽  
Vol 35 (4) ◽  
Author(s):  
Pham Tri Dung ◽  
Nguyen Quang Bau ◽  
Nguyen Thi Thu Ha ◽  
Mai Thi Lan
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Boundary Conditions ◽  
Periodic Boundary ◽  
Pressure Effect ◽  
Bond Angle ◽  
Periodic Boundary Conditions ◽  
Pair Interaction ◽  
Dynamics Simulation

The paper presents research results of structure of the Mullite system (3Al2O3.2SiO2) by  Molecular Dynamics simulation (MDs) using the Born–Mayer– Huggins pair interaction and periodic boundary conditions. The simulation is performed with model of 5250 atoms at different pressure and at 3500 K temperature. The structural properties of the system have been clarified through analysis of the pair radial distribution function, the distribution of coordination number, the bond angle and the link between adjacent TOx units.

A Molecular Dynamics Simulation of the Transport Properties of Molten (La1/3, K)Cl

2005 ◽  
Vol 60 (3) ◽  
pp. 187-192 ◽  
Author(s):  
Masahiko Matsumiya ◽  
Koichi Seo
Keyword(s):  
Molecular Dynamics ◽  
Charge Asymmetry ◽  
The Self ◽  
Dynamics Simulation ◽  
Alkali Chloride ◽  
Self Diffusion ◽  
Dynamical Properties ◽  
Experimental Values ◽  
Dynamics Simulations ◽  
Self Diffusion Coefficient

Molecular dynamics simulations of molten (La1/3, K)Cl at 1123 K have been performed in order to investigate the correlation between simulated dynamical properties such as the self-exchange velocity (ν), the self-diffusion coefficient (D) and the electrical conductivity (κ) and the corresponding experimental values. The simulated results revealed that v and D of potassium decrease with increasing mole fraction of lanthanum, as expected from the experimental internal cation mobilities, b. The decrease of bK, νK and DK is ascribed to the tranquilization effect by La3+, which strongly interacts with Cl−. In contrast, bLa, νLa, and DLa increase with increasing concentration of La3+. The distorted linkage of the network structure of [LaCl6]3− units was disconnected with increasing the concentration of the alkali chloride. This might be attributed to the stronger association of La3+ with Cl− due to the enhanced charge asymmetry of the two cations neighboring Cl−. The sequence of the calculated v’s, D’s, and κ’s is consistent with those of the referred experimental results.

scholarly journals Role of Viscosity in Deviations from the Nernst-Einstein Relation

2019 ◽  
Author(s):  
Yunqi Shao ◽  
Keisuke Shigenobu ◽  
Masayoshi Watanabe ◽  
Chao Zhang
Keyword(s):  
Molecular Dynamics ◽  
Periodic Boundary ◽  
Cross Correlation ◽  
Finite Size ◽  
Periodic Boundary Conditions ◽  
Finite Size Effect ◽  
Einstein Relation ◽  
Experimental Measurements ◽  
Dynamics Simulations

<div><div><div><p>Deviations from the Nernst-Einstein rela- tion are commonly attributed to ion-ion (cross)correlation and ion-pairing. Despite the fact that these deviations can be quantified by either experimental measurements or molecular dynamics simulations, there is no rule of thumb to tell the extent of deviations. Here, we show that deviations from the Nernst-Einstein relation scale linearly with the inverse viscosity by exploring the finite-size effect in periodic boundary conditions. This conclusion is in accord with published experimental results of ionic liquids.</p></div></div></div>

Sign in / Sign up

Export Citation Format

Share Document