Molecular Dynamics Simulation of the Interfacial Behavior of a Heptane/Water System in the Presence of Nonylphenol Triethoxylated Surfactants. 1. Surface Energy, Surface Entropy, and Interaction Energies as a Function of Temperature and Surfactant Concentration

Langmuir ◽  
1997 ◽  
Vol 13 (6) ◽  
pp. 1644-1652 ◽  
Author(s):  
German Urbina-Villalba ◽  
Rafael Martin Landrove ◽  
Jose A. Guaregua
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Energy ◽  
Surfactant Concentration ◽  
Energy Surface ◽  
Water System ◽  
Dynamics Simulation ◽  
Interaction Energies ◽  
Interfacial Behavior ◽  
Surface Entropy

scholarly journals Comparative Studies on Water Self-Diffusivity Confined in Graphene Nanogap: Molecular Dynamics Simulation

2016 ◽  
Author(s):  
Mohammad Moulod ◽  
Gisuk Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Energy ◽  
Water Transport ◽  
Surface Interactions ◽  
Bulk Water ◽  
Water Desalination ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Interatomic Potentials

Fundamental understanding of the water in graphene is crucial to optimally design and operate the sustainable energy, water desalination, and bio-medical systems. A numerous atomic-scale studies have been reported, primarily articulating the surface interactions (interatomic potentials) between the water and graphene. However, a systematic comparative study among the various interatomic potentials is rare, especially for the water transport confined in the graphene nanostructure. In this study, the effects of different interatomic potentials and gap sizes on water self-diffusivity are investigated using the molecular dynamics simulation at T = 300 K. The water is confined in the rigid graphene nanogap with the various gap sizes Lz = 0.7 to 4.17 nm, using SPC/E and TIP3P water models. The water self-diffusivity is calculated using the mean squared displacement approach. It is found that the water self-diffusivity in the confined region is lower than that of the bulk water, and it decreases as the gap size decreases and the surface energy increases. Also, the water self-diffusivity nearly linearly decreases with the increasing surface energy to reach the bulk water self-diffusivity at zero surface energy. The obtained results provide a roadmap to fundamentally understand the water transport properties in the graphene geometries and surface interactions.

scholarly journals Evaluation of Surface Energy by Molecular Dynamics Simulation and Discussion about Cleavage Fracture in .ALPHA.-Al2O3

2004 ◽  
Vol 112 (1301) ◽  
pp. 46-49 ◽  
Author(s):  
Shin-ichi TAKEMATSU ◽  
Takashi MIZUGUCHI ◽  
Hideharu NAKASHIMA ◽  
Ken-ichi IKEDA ◽  
Hiroshi ABE
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Energy ◽  
Cleavage Fracture ◽  
Dynamics Simulation

scholarly journals Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

2019 ◽  
Vol 21 (1) ◽  
pp. 409-417 ◽  
Author(s):  
Daniel C. Elton ◽  
Michelle Fritz ◽  
Marivi Fernández-Serra
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Path Integral ◽  
Liquid Water ◽  
Density Functional ◽  
Energy Surface ◽  
Dynamics Simulation ◽  
Functional Theory

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.

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