Molecular Dynamic Simulations of Diethyl Ether and its Mixture with Cellulose Dinitrate Tripolymer Molecules for their Thermal Diffusion Behaviors

IF 2.4 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Molecular and Engineering Materials Pub Date : 2020-03-01 DOI:10.1142/s225123732050001x
Ruochen Sun, H. Qi, Pingan Liu, Fangwei Lv
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Abstract

In this paper, thermal diffusion states of pure diethyl ether and its mixture with cellulose dinitrate tripolymer were uncovered by LAMMPS-based Molecular Dynamic (MD) simulations. Those MD simulations were generally performed through specified ReaxFF reactive force field to obtain the properties of the chemical system such as molecular energy, density, mean square displacement (MSD) and molecular coordinate. The result of MD simulations presented the clear superheating phenomenon of pure liquid diethyl ether system in the studied environment. The obtained phase transition point was much higher than the reported one. The deviation between two temperatures was about 132.369[Formula: see text]K. It was also demonstrated that the transition process was associated with the sharp increment of potential energy, volume, diffusion coefficient and cohesive energy. However, the split of these diethyl ether molecules was not uniform. The cluster-like transition state was observed before the end of the vaporing process (460[Formula: see text]K). As for the addition of cellulose dinitrate tripolymer, these molecules were not agglomerated in the simulated organic mixture. However, the diffusion of cellulose dinitrate tripolymer was much weaker than those diethyl ether molecules. While the concentration of cellulose dinitrate tripolymer was higher, molecular interactions of this organic mixture were consequently improved, and this further limited the diffusion behavior of the entire chemical system. It could be concluded that the diffusion behavior of the entire organic system was decreased with more amount of cellulose dinitrate tripolymer molecules.
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二乙醚及其与纤维素二硝酸酯混合物热扩散行为的分子动力学模拟
本文通过基于LAMMPS的分子动力学(MD)模拟,揭示了纯乙醚及其与二硝酸纤维素三聚物的混合物的热扩散状态。这些MD模拟通常通过指定的ReaxFF反作用力场进行,以获得化学系统的性质,如分子能量、密度、均方位移(MSD)和分子坐标。MD模拟结果表明,在所研究的环境中,纯液体乙醚系统存在明显的过热现象。所获得的相变点远高于所报道的相变点。两个温度之间的偏差约为132.369[公式:见正文]K。研究还表明,过渡过程与势能、体积、扩散系数和内聚能的急剧增加有关。然而,这些乙醚分子的分裂并不均匀。在蒸发过程结束之前观察到团簇状过渡状态(460[公式:见正文]K)。至于二硝酸纤维素三聚物的加入,这些分子在模拟的有机混合物中没有团聚。然而,纤维素二硝酸酯三聚物的扩散比乙醚分子弱得多。虽然二硝酸纤维素三聚物的浓度更高,但这种有机混合物的分子相互作用因此得到了改善,这进一步限制了整个化学系统的扩散行为。可以得出结论,随着二硝酸纤维素三聚物分子量的增加,整个有机体系的扩散行为降低。
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Journal of Molecular and Engineering Materials
Journal of Molecular and Engineering Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
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