Inequalities for van der Waals Force Constants and Quantum Mechanical Sums

1970 ◽  
Vol 53 (7) ◽  
pp. 2783-2791 ◽  
Author(s):  
Howard L. Kramer
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Force ◽  
Force Constants ◽  
Quantum Mechanical

Combination Rules for van der Waals Force Constants

1970 ◽  
Vol 53 (7) ◽  
pp. 2792-2800 ◽  
Author(s):  
H. L. Kramer ◽  
D. R. Herschbach
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Force ◽  
Force Constants ◽  
Combination Rules

Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products

2018 ◽  
Author(s):  
Anthony Nash ◽  
Nora H de Leeuw ◽  
Helen L Birch
Keyword(s):  
Molecular Dynamics ◽  
Force Constant ◽  
Computational Study ◽  
Force Constants ◽  
Quantum Mechanical ◽  
Advanced Glycation ◽  
Partial Charges ◽  
Cross Links ◽  
Complete Set ◽  
Dynamics Simulations

<div> <div> <div> <p>The computational study of advanced glycation end-product cross- links remains largely unexplored given the limited availability of bonded force constants and equilibrium values for molecular dynamics force fields. In this article, we present the bonded force constants, atomic partial charges and equilibrium values of the arginine-lysine cross-links DOGDIC, GODIC and MODIC. The Hessian was derived from a series of <i>ab initio</i> quantum mechanical electronic structure calculations and from which a complete set of force constant and equilibrium values were generated using our publicly available software, ForceGen. Short <i>in vacuo</i> molecular dynamics simulations were performed to validate their implementation against quantum mechanical frequency calculations. </p> </div> </div> </div>

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.

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