Molecular Dynamics Simulation of the Mechanical Properties of NR/TPI

2012 ◽  
Vol 560-561 ◽  
pp. 1114-1118 ◽  
Author(s):  
Hao Jiang ◽  
Hong Yue ◽  
Jian Yong Zhao ◽  
Qing E Sha
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Pair Correlation ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Structure Property ◽  
Rubber Blends ◽  
Multi Scale ◽  
Gutta Percha

This paper addresses the potential of molecular dynamics simulation for structure–property correlations in rubber. This is an important topic within a multi-scale framework to rubber blends. For that purpose, the Mechanical Properties of NR(Natural rubber)/TPI(Gutta percha) are studied by Molecular dynamics simulation method. The result indicates that the NR/TPI’s properties have been improved significantly. Compared to the pure TPI, the rubber blends’ Modulus and rigidity decrease while flexibility and strength are enhanced. Based on these, the pair correlation functions are discussed, the best simulation technique identified in this study reveal the nature of interactions between the components of the blends.

Study the Interaction Mechanism and Mechanical Properties of PVA/HA by a Molecular Dynamics Simulation

2017 ◽  
Vol 737 ◽  
pp. 299-306
Author(s):  
Ming Ming Yang ◽  
Ya Nen Wang ◽  
Qing Hua Wei ◽  
Wei Hong Chai ◽  
Sheng Min Wei
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Binding Energy ◽  
Pair Correlation ◽  
Interaction Mechanism ◽  
Crystallographic Plane ◽  
Dynamics Simulation ◽  
Ionic Bonds ◽  
Crystallographic Planes

To investigate the interaction mechanism of PVA on the surface of HA, the molecular dynamics simulation was applied to simulate and calculate the binding energy between PVA of different monomers and HA crystallographic planes (001), (100) and (110), and then the mechanical properties and radial distribution function of the PVA/HA(110) system were calculated and analyzed. The results show that HA (110) has the higher binding energy with PVA than that of HA (001) and (100). The binding energy and the Young’s modulus of HA(110)/PVA system increase with the rising of PVA monomer number at the same crystallographic plane in a certain range, however, the descending trend takes place while monomers number reaching a certain value. This change trend is relating to the effective contact between two single components. By calculating the pair correlation function of HA(110)/PVA, there is a strong interaction between HA crystallographic plane (110) and PVA, it is mainly derived from the hydrogen bonds between O atoms of PVA and H atoms in HA crystal, besides, the ionic bonds interactions existing between OaandCa.

scholarly journals A molecular dynamics study on the mechanical properties of Fe–Ni alloy nanowires and their temperature dependence

RSC Advances ◽  
2020 ◽  
Vol 10 (66) ◽  
pp. 40084-40091
Author(s):  
Jianxin Chen ◽  
Pengtao Li ◽  
E Emily Lin
Keyword(s):  
Mechanical Properties ◽  
Mechanical Property ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Temperature Dependence ◽  
Deformation Mechanism ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Ni Alloy ◽  
Alloy Nanowires

Deformation mechanism and mechanical property of Fe–Ni alloy nanowires are investigated through molecular dynamics simulation method.

scholarly journals Aluminum nanocomposites reinforced with monolayer polyaniline (C3N): assessing the mechanical and ballistic properties

RSC Advances ◽  
2020 ◽  
Vol 10 (33) ◽  
pp. 19134-19148
Author(s):  
Kasra Einalipour Eshkalak ◽  
Sadegh Sadeghzadeh ◽  
Fatemeh Molaei
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Ballistic Properties ◽  
New Material

This study unveils C3N, a new material that serves as an excellent reinforcement to enhance the mechanical properties of aluminum using a molecular dynamics simulation method.

scholarly journals Inverse Boltzmann Iterative Multi-Scale Molecular Dynamics Study between Carbon Nanotubes and Amino Acids

2021 ◽  
Author(s):  
Wanying Huang ◽  
Xinwen Ou ◽  
JunYan Luo
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Coarse Graining ◽  
Simulation Method ◽  
Potential Of Mean Force ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Multi Scale

Our work uses Iterative Boltzmann Inversion (IBI) to study the coarse-grained interaction between 20 amino acids and the representative carbon nanotube CNT55L3. IBI is a multi-scale simulation method that has attracted the attention of many researchers in recent years. It can effectively modify the coarse-grained model derived from the Potential of Mean Force (PMF). IBI is based on the distribution result obtained by All-Atom molecular dynamics simulation, that is, the target distribution function, the PMF potential energy is extracted, and then the initial potential energy extracted by the PMF is used to perform simulation iterations using IBI. Our research results have gone through more than 100 iterations, and finally, the distribution obtained by coarse-grained molecular simulation (CGMD) can effectively overlap with the results of all-atom molecular dynamics simulation (AAMD). In addition, our work lays the foundation for the study of force fields for the simulation of the coarse-graining of super-large proteins and other important nanoparticles.

Molecular Dynamics Simulation of Crack Initiation of Aluminum under Tensile Deformation

2011 ◽  
Vol 378-379 ◽  
pp. 7-10
Author(s):  
Gui Xue Bian ◽  
Yue Liang Chen ◽  
Jian Jun Hu ◽  
Li Xu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Tensile Deformation ◽  
Crack Nucleation ◽  
Tensile Load ◽  
Dynamics Simulation ◽  
Metal Aluminum ◽  
Impurity Metal

Molecular dynamics simulation was used to simulate the tension process of purity and containing impurity metal aluminum. Elastic constants of purity and containing impurity metal aluminum were calculated, and the effects of impurity on the elastic constants were also studied. The results show that O-Al bond and Al-Al bond near oxygen atoms could be the sites of crack nucleation or growth under tensile load, the method can be extended to research mechanical properties of other metals and alloys structures.

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