Mechanical properties of PGA at different water fractions – a molecular dynamics study

RSC Advances ◽  
2014 ◽  
Vol 4 (25) ◽  
pp. 12710-12715 ◽  
Author(s):  
Shin-Pon Ju ◽  
Wei-Chun Huang ◽  
Ken-Huang Lin ◽  
Hui-Lung Chen ◽  
Jenn-Sen Lin ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Test ◽  
Md Simulation ◽  
Polyglycolic Acid ◽  
Water Fractions

The mechanical properties of polyglycolic acid (PGA) of different water weight fractions (1.7%, 2.9%, and 5%) were investigated by molecular dynamics (MD) simulation through a tensile test.

Effect of Organo-Shell Materials on Compatibility of the Hydrotalcite Flame Retardant in Ethylene Vinyl Acetate

2019 ◽  
Vol 19 (11) ◽  
pp. 7476-7486
Author(s):  
Jinze Du ◽  
Hongyan Zeng ◽  
Enguo Zhou ◽  
Bo Feng ◽  
Chaorong Chen ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Vinyl Acetate ◽  
Md Simulation ◽  
Ethylene Vinyl Acetate ◽  
Flame Retardance ◽  
Strength Tests ◽  
Intrinsic Correlation

The microcapsule nanoparticles were prepared by in-situ copolymerization of hydrotalcites (MAH) with the polymer (MF, PF, PS and PU) monomers, respectively, where the MF-wrapped MAH (MAH@MF) had the best monodispersity. The composites of the microcapsules and EVA were prepared by incorporating the microcapsule nanoparticles into ethylene vinyl acetate (EVA), respectively. To further understand the intrinsic correlation between microcapsule fillers and EVA matrix, molecular dynamics (MD) simulation was introduced to qualitatively analyze the contribution of microcapsule fillers on improving compatibility and mechanical properties of the EVA matrix. The compatibility of microcapsule nanoparticles with EVA matrix were detected in sequence through SEM, DSC and tensile strength tests. And the combustion, thermal behavior and flame retardance were also characterized by TG analyses as well as LOI and UL-94 level. As a result, the MAH@MF filler had the best performances in improving the flame retardancy and mechanical properties among the microcapsule fillers, attributed to high compatibility of the MAH@MF and EVA matrix, which made uniform distribution of the MAH@MF filler due to the reciprocity of triazine functional ring with vinyl acetate linkages.

Atomic simulation of mechanical properties of irradiated iron

2019 ◽  
Vol 31 (02) ◽  
pp. 2050027
Author(s):  
Lei Ma ◽  
Changsheng Li ◽  
Ailong Zhang ◽  
Wangyu Hu
Keyword(s):  
Crystal Structure ◽  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Test ◽  
Room Temperature ◽  
Stacking Faults ◽  
Dynamics Simulation ◽  
Stress And Strain ◽  
Micro Structure ◽  
Atomic Simulation

The mechanical properties of irradiated iron are studied by molecular dynamics simulation. The initial models are irradiated with the energy of primary knocked-on atoms (PKA) of 10[Formula: see text]keV at 100, 300, 500 and 600 K, and then all the irradiated models are subjected to tensile test. The results reveal that the mechanical properties of irradiated iron are changed compared with un-irradiated iron, the yield stress and strain decrease after irradiation, and the irradiation causes the hardening of micro-structure at low temperature and high temperature, but it results in the softening of structure at room temperature. The plastic reduces for irradiated iron under tensile test, more stacking faults are formed in the crystal structure as the temperature increases.

Mechanical property prediction of starch/polymer composites by molecular dynamics simulation

RSC Advances ◽  
2014 ◽  
Vol 4 (22) ◽  
pp. 11475-11480 ◽  
Author(s):  
Yao-Chun Wang ◽  
Shin-Pon Ju ◽  
Chien-Chia Chen ◽  
Hsin-Tsung Chen ◽  
Jin-Yuan Hsieh
Keyword(s):  
Mechanical Properties ◽  
Mechanical Property ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Composites ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Property Prediction ◽  
Mechanical Property Prediction

Molecular dynamics (MD) simulation was used to investigate the mechanical properties of several starch composites.

Structural instability and mechanical properties of MoS2toroidal nanostructures

2015 ◽  
Vol 17 (48) ◽  
pp. 32425-32435 ◽  
Author(s):  
Jianyang Wu ◽  
Gaosheng Nie ◽  
Jun Xu ◽  
Jianying He ◽  
Qingchi Xu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Structural Stability ◽  
Md Simulation ◽  
Young's Modulus ◽  
Hierarchical Structures ◽  
Structural Instability ◽  
High Tensile Strength

Classic molecular dynamics (MD) simulation of hypothetical MoS2NT nanorings and their woven hierarchical structures shows a strong dimension-dependent structural stability, and reveals that the hierarchical structures with 4-in-1 weaves exhibit high tensile strength and Young's modulus.

scholarly journals Influence of Irradiation on Mechanical Properties of Nickel

2019 ◽  
Vol 2019 ◽  
pp. 1-6
Author(s):  
Lei Ma ◽  
Changsheng Li ◽  
Xue Shang ◽  
Wangyu Hu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Elastic Modulus ◽  
Md Simulation ◽  
High Energy ◽  
Yield Strain ◽  
Irradiation Energy ◽  
Energy Irradiation ◽  
Simulation Results

The influence of irradiation on mechanical properties of nickel is studied using molecular dynamics (MD) simulation. The single crystal nickel is irradiated with the primary knocked-on atom (PKA) energies of 5 keV, 10 keV, 20 keV, and 30 keV at 300 K, and then the tensile test is performed. The simulation results reveal that the yield strain and yield stress of irradiated nickel decrease with the irradiation energy increasing, while the elastic modulus has no obvious change at various irradiation energies. By analyzing the stress-strain curves and the microstructure evolution, it is found that the effect of irradiation accelerates the damage of the internal structure due to the existence of irradiation defects, and high-energy irradiation leads to the instability of the structure in the process of plastic deformation.

scholarly journals Investigation on Cf/PyC Interfacial Properties of C/C Composites by the Molecular Dynamics Simulation Method

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 679
Author(s):  
Yuan Zhou ◽  
Tianyuan Ye ◽  
Long Ma ◽  
Zixing Lu ◽  
Zhenyu Yang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Md Simulation ◽  
Average Length ◽  
Tensile Load ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Force Model ◽  
Element Analysis ◽  
Simulation Results

In this paper, a molecular dynamics (MD) simulation model of carbon-fiber/pyrolytic-carbon (Cf/PyC) interphase in carbon/carbon (C/C) composites manufactured by the chemical vapor phase infiltration (CVI) process was established based on microscopic observation results. By using the MD simulation method, the mechanical properties of the Cf/PyC interphase under tangential shear and a normal tensile load were studied, respectively. Meanwhile, the deformation and failure mechanisms of the interphase were investigated with different sizes of the average length L ¯ a of fiber surface sheets. The empirical formula of the interfacial modulus and strength with the change of L ¯ a was obtained as well. The shear properties of the isotropic pyrolysis carbon (IPyC) matrix were also presented by MD simulation. Finally, the mechanical properties obtained by the MD simulation were substituted into the cohesive force model, and a fiber ejection test of the C/C composite was simulated by the finite element analysis (FEA) method. The simulation results were in good agreement with the experimental ones. The MD simulation results show that the shear performance of the Cf/PyC interphase is relatively higher when L ¯ a is small due to the effects of non-in-plane shear, the barrier between crystals, and long sheet folding. On the other hand, the size of L ¯ a has no obvious influence on the interfacial normal tensile mechanical properties.

scholarly journals Molecular dynamics simulation of the mechanical properties of multilayer graphene oxide nanosheets

RSC Advances ◽  
2017 ◽  
Vol 7 (87) ◽  
pp. 55005-55011 ◽  
Author(s):  
Xu Zhang ◽  
Shuyan Liu ◽  
Han Liu ◽  
Jinwen Zhang ◽  
Xiaoning Yang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Failure Mechanism ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Multilayer Graphene ◽  
Graphene Oxide Nanosheets ◽  
Non Equilibrium

The mechanical properties and failure mechanism of multilayer GO nanosheets were studied by non-equilibrium MD simulation.

The mechanical properties of skutterudite CoAs3 by molecular dynamics (MD) simulation

2008 ◽  
Vol 23 (3) ◽  
pp. 415-418 ◽  
Author(s):  
Lisheng Liu ◽  
Shijin Sun ◽  
Qingjie Zhang ◽  
Pengcheng Zhai
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Md Simulation

Investigate Mechanical Behavior of Gold Nanowire with Defect

2013 ◽  
Vol 481 ◽  
pp. 49-54
Author(s):  
Jia Lin Tsai ◽  
Cheng Fong Hong
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Cross Section ◽  
Md Simulation ◽  
The Other ◽  
Gold Nanowires ◽  
Gold Nanowire ◽  
Section Size ◽  
The Cross

This study aims to investigate the mechanical properties of gold nanowires using molecular dynamics (MD) simulation. The effects of the cross section size and the defects on the stress strain curves of the nanowires are examined. Moreover, the inception as well as the processing of dislocationin the nanowire is accounted by means of the centro-symmetry parameter and meanwhile, the energy variation during the dislocation is calculated. Results indicated for the pristine gold nanowire, as the cross section size increases, Youngs modulus increases, but the yielding stress decreases accordingly. Once the ultimate linear point is attained, the dislocation takes place abruptly from the nanowire surfaceand extended along the {111} planes. On the other hand, for the nanowire with defect, it was found that the dislocation is initiated from the defect which can significantlyreduce the yielding stress of the nanowires.

Effects of defects and functional groups on graphene and nanotube thermoset epoxy-based nanocomposites mechanical properties using molecular dynamics simulation

2020 ◽  
pp. 096739112092907 ◽  
Author(s):  
Mahmoud Haghighi ◽  
Ali Khodadadi ◽  
Hossein Golestanian ◽  
Farshid Aghadavoudi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Elastic Modulus ◽  
Functional Groups ◽  
Md Simulation ◽  
Matrix Material ◽  
Mixed Effects ◽  
Dynamics Simulation ◽  
The Matrix ◽  
Thermoset Epoxy

In this article, several thermoset epoxy-based nanocomposites are simulated using molecular dynamics (MD) simulation. Epoxy resin with 75% crosslinking ratio is modeled first and its properties are used as the matrix material mechanical properties. The effects of defects and functional groups on carbon nanotube- and nanographene-reinforced epoxy nanocomposites are investigated. To achieve our goals, various types of defects and functional groups are created on graphene and nanotube in the MD models. The defects consist of Stone–Wales, vacancy, and Adatom. In addition, functional groups consist of O, OH, COOH, and NH2. Mechanical properties of nanocomposites are determined and compared. Moreover, nanocomposites consisting of continuous and short reinforcements are modeled to investigate the effects of reinforcement length on nanocomposite mechanical properties. Numerical results show that defects and functional groups reduce the elastic modulus of the nanofillers and nanocomposites in continuous nanofiller-reinforced epoxy. However, in nanocomposites consisting of short nanofillers, defects and functional groups have mixed effects on nanocomposite mechanical properties.

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