Accurate van der Waals force field for gas adsorption in porous materials

2017 ◽  
Vol 38 (23) ◽  
pp. 1991-1999 ◽  
Author(s):  
Lei Sun ◽  
Li Yang ◽  
Ya-Dong Zhang ◽  
Qi Shi ◽  
Rui-Feng Lu ◽  
...  
Keyword(s):  
Force Field ◽  
Porous Materials ◽  
Gas Adsorption ◽  
Van Der Waals ◽  
Van Der Waals Force

scholarly journals On analysis of thermodynamic properties of cuboctahedral bi-metallic structure

2021 ◽  
Vol 44 (1) ◽  
pp. 117-128
Author(s):  
Muhammad Kamran Siddiqui ◽  
Yu-Ming Chu ◽  
Muhammad Nasir ◽  
Murat Cancan
Keyword(s):  
Thermodynamic Properties ◽  
Porous Materials ◽  
Gas Adsorption ◽  
Topological Indices ◽  
Metallic Structure

Abstract Porous materials, for example, metalnatural structures (MOFs) and their discrete partners metalnatural polyhedra (MOPs), that are built from coordinatively unsaturated inorganic hubs show incredible potential for application in gas adsorption/partition cycles, catalysis, and arising openings in hardware, optics, detecting, and biotechnology. A well-known hetero-bimetallic metalorganic polyhedra of this discrete partners metalnatural polyhedra (MOPs) class is cuboctahedral bi-metallic stricture. In this paper, we discuss the stricture of Hetero-bimetallic metalorganic polyhedra (cuboctahedral bi-metallic). Also, we computed the topological indices based on the degree of atoms in this cuboctahedral bi-metallic structure.

scholarly journals First-Principles Study on Graphene/Mg2Si Interface of Selective Laser Melting Graphene/Aluminum Matrix Composites

Metals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 941
Author(s):  
Zhanyong Zhao ◽  
Shijie Chang ◽  
Jie Wang ◽  
Peikang Bai ◽  
Wenbo Du ◽  
...  
Keyword(s):  
Interfacial Energy ◽  
First Principles ◽  
Lattice Mismatch ◽  
Van Der Waals ◽  
Aluminum Matrix ◽  
Van Der Waals Force ◽  
Aluminum Matrix Composites ◽  
Matrix Composites ◽  
Charge Density Difference ◽  
Interface Charge

The bonding strength of a Gr/Mg2Si interface was calculated by first principles. Graphene can form a stable, completely coherent interface with Mg2Si. When the (0001) Gr/(001) Mg2Si crystal plane is combined, the mismatch degree is 5.394%, which conforms to the two-dimensional lattice mismatch theory. At the interface between Gr/Mg2Si, chemical bonds were not formed, there was only a strong van der Waals force; the interfaces composed of three low index surfaces (001), (011) and (111) of Mg2Si and Gr (0001) have smaller interfacial adhesion work and larger interfacial energy, the interfacial energy of Gr/Mg2Si is much larger than that of α-Al/Al melt and Gr/Al interfacial (0.15 J/m2, 0.16 J/m2), and the interface distance of a stable interface is larger than the bond length of a chemical bond. The interface charge density difference diagram and density of states curve show that there is only strong van der Waals force in a Gr/Mg2Si interface. Therefore, when the Gr/AlSi10Mg composite is stressed and deformed, the Gr/Mg2Si interface in the composite is easy to separate and become the crack propagation source. The Gr/Mg2Si interface should be avoided in the preparation of Gr/AlSi10Mg composite.

Modeling and Validation of the van der Waals Force During the Adhesion of Nanoscale Objects to Rough Surfaces: A Detailed Description

Langmuir ◽  
2009 ◽  
Vol 25 (18) ◽  
pp. 10612-10623 ◽  
Author(s):  
Ravi P. Jaiswal ◽  
Gautam Kumar ◽  
Caitlin M. Kilroy ◽  
Stephen P. Beaudoin
Keyword(s):  
Rough Surfaces ◽  
Van Der Waals ◽  
Van Der Waals Force
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