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.

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.

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.

Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(iii) cation: experimental aspects and molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (11) ◽  
pp. 9096-9105 ◽  
Author(s):  
Gholam Hossien Rounaghi ◽  
Mostafa Gholizadeh ◽  
Fatemeh Moosavi ◽  
Iman Razavipanah ◽  
Hossein Azizi-Toupkanloo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Molecular Dynamics Simulation ◽  
Pair Correlation ◽  
Molar Conductance ◽  
Methanol Solution ◽  
Dynamics Simulation ◽  
Aqueous Solvent ◽  
Different Temperatures ◽  
Kryptofix 22Dd

The variation of molar conductance versus mole ratio for (kryptofix 22DD·La)3+ complex in methanol solution at different temperatures is in accordance with the variation of pair correlation function of oxygen atoms.

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