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Niall J. English
Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero et al. applied to simulation...
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Fedor Grigoriev,Vladimir Sulimov,Alexander Tikhonravov
Pág. 130 - 133
The experimental study of the dependence of thin film properties on the deposition conditions may be still a great challenge. Today the progress in high performance computing allows one to perform the investigation of these dependencies on the atomistic ...
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Hongxia Li, Tianyang Yang, Xuewen Guo, Yupeng Wu, Jun Yan and Qingzhen Lu
Deep-water flexible composite pipes have been widely employed in the domain of deep-water oil and gas transportation, and high-density polyethylene (HDPE) is used to seal the inner sheath of internal oil and gas media containing H2S and CH4, due to its f...
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Nicola Varini, Niall J. English and Christian R. Trott
Classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) and TIP4P water models applied to simulation of methane hydrates, and also of liquid water, on a v...
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Li Li, Yujie Wei, Qi Feng, Fang Liu, Bin Liu and Beichen Pu
Molecular dynamics (MD) is an important method for studying the molecular and atomic scale of cement (geopolymer)-based composites which provides an effective method for the optimal design of cementitious materials. In this paper, the research progress o...
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Nur Farina Mohamad Silan
Pág. 7
Lauryl glucoside is a surfactant that exhibits self-assembly. Lauryl glucoside has relatively simple molecular structure of 12 carbons chains makes it easier to be simulated with molecular dynamics (MD) simulation. From previous study, it was found that ...
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Arseny M. Kazakov, Azat V. Yakhin, Elvir Z. Karimov, Rita I. Babicheva, Andrey A. Kistanov and Elena A. Korznikova
A molecular dynamics (MD) simulation method is used to investigate the effect of grain boundary (GB) segregation on the deformation behavior of bicrystals of equiatomic nanoscale CoCrCuFeNi high-entropy alloy (HEA). The deformation mechanisms during shea...
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Zhongli Zhang, Zhensheng Wu, Huiyuan Zhang, Yibin Cheng and Hao Ren
As one of the varieties of magnet wire, the enameled wire has excellent mechanical properties, heat resistance, ageing resistance, dimensional stability and chemical stability. This is one of the keys affecting the development of the electrical industry,...
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