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透明质酸体系与水界面稳定性的分子动力学模拟
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山东省自然科学基金重大基础研究项目(ZR2020ZD31)


Molecular Dynamics Simulation of Interfacial Stability Between Hyaluronic Acid System and Water
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    摘要:

    为考察仿生黏液透明质酸体系与水相界面行为随时间的变化规律,结合Forcite模块,采用Nose扩展系统控温法、Atom based计算方法和Ewald计算方法,通过分子动力学研究,探讨仿生黏液-水界面的分子之间的变化。以透明质酸的水溶液为代表,模拟生物黏液,从微观层面探讨界面稳定性:从界面张力、界面相互作用能、径向分布函数和均方根位移等方面分析影响界面稳定性的因素。结果表明:仿生黏液在透明质酸高分子多聚体和水分子在质量比为1∶10时的界面张力最小为61.33 mN/m,此时的单位界面能最低为242.67kJ/(mol·nm2),界面最稳定。根据MSD曲线和RDF(径向分布函数),从水分子和透明质酸分子相互作用的强弱和水分子的移动也间接地表明在质量比为1∶10时,体系界面稳定性最高。模拟结果与实验的稳定性结果一致,从微观层面解释了透明质酸体系和水界面的一些规律。

    Abstract:

    In order to investigate the change law of the interface behavior between the biomimetic mucus hyaluronic acid system and the water phase with time,the change of the molecules at the biomimetic mucus water interface was studied through molecular dynamics research by using the Nose extended system temperature control method,Atom based calculation method and Ewald calculation method combined with the forcite module.Taking the aqueous solution of hyaluronic acid as a representative,the interfacial stability was discussed from the microscopic level by simulating biological mucus.The factors affecting the interfacial stability were analyzed from the aspects of interfacial tension,interfacial interaction energy,radial distribution function and root mean square displacement.The results show that when the mass ratio of hyaluronic acid polymer polymer and water molecule is 1∶10,the minimum interfacial tension is 61.33 mN/m,the unit interfacial energy is 242.67 kJ/(mol·nm2),and the interface is the most stable.According to MSD curve and RDF (radial distribution function),the interaction between water molecules and hyaluronic acid molecules and the movement of water molecules also indirectly indicate that the interfacial stability of the system is the highest when the mass ratio is 1∶10.The simulation results are consistent with the experimental stability results,and some rules of the interface between hyaluronic acid system and water are explained from the microscopic level.

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引用本文

李朝阳,张开升.透明质酸体系与水界面稳定性的分子动力学模拟[J].润滑与密封,2023,48(12):152-157.
LI Chaoyang, ZHANG Kaisheng. Molecular Dynamics Simulation of Interfacial Stability Between Hyaluronic Acid System and Water[J]. Lubrication Engineering,2023,48(12):152-157.

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  • 在线发布日期: 2024-02-21
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