scholarly journals Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics-Molecular Dynamics Simulation Method

2019 ◽  
Vol 57 (8) ◽  
pp. 454-464 ◽  
Author(s):  
Iwan H. Sahputra ◽  
Alessio Alexiadis ◽  
Michael J. Adams
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Mechanics ◽  
Microcrystalline Cellulose ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Water Molecules

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.

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.

scholarly journals Effect of Layer Charge Characteristics on the Distribution Characteristics of H2O and Ca2+ in Ca-Montmorillonites Interlayer Space: Molecular Dynamics Simulation

Materials ◽  
2019 ◽  
Vol 12 (14) ◽  
pp. 2318 ◽  
Author(s):  
Jun Qiu ◽  
Guoqing Li ◽  
Dongliang Liu ◽  
Shan Jiang ◽  
Guifang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Charge Density ◽  
Interlayer Space ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Layer Charge ◽  
Water Molecules ◽  
Isomorphic Substitution ◽  
Distribution Characteristics

The charge characteristics of montmorillonite have significant effects on its hydration and application performances. In this study, a molecular dynamics simulation method was used to study the influence of the charge position and charge density of montmorillonite on the distribution of H2O and Ca2+ in layers. The results showed that when the layer charge is mainly derived from the substitution among ions in the tetrahedron, a large number of Hw and Ot are combined into a hydrogen bond in the interlayer, thus the water molecules are more compactly arranged and the diffusion of water molecules among the layers is reduced. In addition, the Ca2+ are diffused to the sides by a concentrated distribution in the central axis of the layer. As the charge density of the montmorillonite increases, the polarity of the Si–O surface increases, which lesds to the deterioration of the diffusibility of the water molecules and the structure of the water molecules in the interlayers is more stable. The increase in the layer charge density lesds to the expansion of the isomorphic substitution range of the crystal structure, which results in a more dispersed distribution of Ca2+ among the layers under the action of electrostatic attraction between the substituted negative sites and the Ca2+.

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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