典型固液界面热力学与动力学性质的分子动力学研究
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摘要
研究固液界面的性质对认识液体的润湿、晶体的生长与形核等都具有重要的意义。目前,采用计算模拟的方法对固液界面的性质进行研究已成为可能,而且大量有关固液界面性质的研究成果都来自于计算模拟。本文采用分子动力学方法,对典型体系固液界面的热力学与动力学性质进行分析与研究,主要研究内容可以概括为以下四个部分：
一、对固体表面的纳米液滴进行分子动力学模拟,主要研究相互作用的细节对固液界面结构与润湿性质的影响。我们发现当相互作用较强,固液原子尺寸失配不是很大的情况下,固液界面附近的液体原子排列出现了长程有序结构。多体相互作用、固液相互作用的强度与距离,都会影响液滴在固体表面的润湿性质,并且随着固液相互作用强度的增大,液体原子与固体原子尺寸的失配对接触角的影响效果增强。
二、对铁液滴在石墨烯表面和单壁碳纳米管中的润湿性质进行了模拟。模拟结果表明,对放在石墨烯表面的纳米铁液滴,接触角随液滴尺寸的增加而减小；但对包裹在碳管中的纳米铁液滴,接触角随管径的增加而减小；但接触角的大小与包裹液滴的长度无关。我们还根据修正后的杨氏方程估算了纳米铁液滴在石墨表面三相接触线的线张力的大小,得到了与理论研究相同的结果。通过对碳纳米管中的液体密度的分析,观察到液体的密度在垂直于管壁和平行于管壁的两个方向上都存在周期的波动,而且在碳管的轴向,密度波动的周期与碳管的周期一致。
三、研究降温过程中,碳纳米管包裹的金属液滴的固化过程与固化结构。发现不同体系的降温过程中,能量随温度的变化规律不同,液体固化后的结构也不同。在碳纳米管管壁对内部液体影响较弱的体系中,随温度的降低,能量的变化规律与自由液体相似,且液体固化后形成晶体结构；反之,如果管壁对内部液体影响较强,能量随温度的变化关系复杂,降温过程中甚至观察到亚稳结构的出现,液体最终的固化结构通常为多层结构。
四、采用自由固化方法,系统的研究了体系尺寸对固化过程中界面处温度梯度的影响。研究表明,体系在生长方向的长度对界面处温度梯度的影响很强。考虑到界面处温度梯度的存在,采用界面处的真实温度计算了金属铁与金属镁的动力学系数,并研究了铁和镁动力学系数的各向异性性质。采用界面处真实温度计算的结果约为采用热浴温度进行计算的两倍,但无论采用什么样的温度计算动力学系数,对相同的体系而言,其各向异性性质没有发生改变。
It is important to study properties of the solid-liquid interface for understanding the wetting ability of liquid or the nucleation and growth of crystal. With the develop-ment of the computer technology, A possible method is to research the properties of the solid-liquid interface by computer simulations. Up to date, the most understanding in atomic scale is obtained from computer simulations. In this thesis, we studied the ther-modynamic and kinetic properties of the solid-liquid interface by molecular dynamics simulations.
Main results of the thesis are as following:
(1) The wetting properties of nano droplets on a solid surface are studied system-atically and the liquid structure near the interface is analyzed. Our researches focus mainly on the problem that influence from the details of interaction to the solid-liquid structure and the wetting properties. The results show that adding of the many body parameters, increasing distance or intensity of interaction will lead to the decrease of the contact angle. With the increase of interaction strength, the mismatch between the liquid atom and the solid atom affects the contact angle more strongly. By analyzing the liquid near interface, we find that the second peak of the pair correlation function splited under the condition of strong interaction and slight mismatch between the solid and liquid atomic size.
(2) The wetting properties of Fe liquid droplet filled in carbon nanotubes (CNTs) and on graphene sheet are researched. Our simulations show that the contact angle decreases with the increasing the droplet size for Fe liquid droplet on graphene sheet. The contact angle decreases with increasing the CNT diameter for droplet in the CNT. Furthermore, its value independent of the length of the filled liquid. In the simulation, we estimate the value of the three-phase line tension for the condition of liquid droplet on graphene sheet following the modified Young equation. According to the analysis, both the radial and the axial number density in the CNT fluctuates. Furthermore, the periodic length of density oscillation is the same as the periodic length of the CNT.
(3) The solidified behavior of the metal nanodroplets filled in the CNTs during the cooling process. We find that the solidified structures are affected both by the diameter of the CNTs and by the interaction strength between metal and carbon atoms. When the interaction is strong, the solidified metal structure form a multishell structure because the influence of the CNT wall. When the interaction is week, the solidified metal has a crystal structure.
(4) The interface temperature gradient is investigated during the process of so-lidification. It is found that the systematic length in the growth direction affects the temperature gradient near the interface strongly. Considering the temperature gradi-ent, we calculate the dynamic coefficients of the Mg and Fe using the real temperature, which are about twice as the values calculated by the thermostat one. The anisotropy properties are determinate as the same system is used no matter which temperature is used.
一、对固体表面的纳米液滴进行分子动力学模拟,主要研究相互作用的细节对固液界面结构与润湿性质的影响。我们发现当相互作用较强,固液原子尺寸失配不是很大的情况下,固液界面附近的液体原子排列出现了长程有序结构。多体相互作用、固液相互作用的强度与距离,都会影响液滴在固体表面的润湿性质,并且随着固液相互作用强度的增大,液体原子与固体原子尺寸的失配对接触角的影响效果增强。
二、对铁液滴在石墨烯表面和单壁碳纳米管中的润湿性质进行了模拟。模拟结果表明,对放在石墨烯表面的纳米铁液滴,接触角随液滴尺寸的增加而减小；但对包裹在碳管中的纳米铁液滴,接触角随管径的增加而减小；但接触角的大小与包裹液滴的长度无关。我们还根据修正后的杨氏方程估算了纳米铁液滴在石墨表面三相接触线的线张力的大小,得到了与理论研究相同的结果。通过对碳纳米管中的液体密度的分析,观察到液体的密度在垂直于管壁和平行于管壁的两个方向上都存在周期的波动,而且在碳管的轴向,密度波动的周期与碳管的周期一致。
三、研究降温过程中,碳纳米管包裹的金属液滴的固化过程与固化结构。发现不同体系的降温过程中,能量随温度的变化规律不同,液体固化后的结构也不同。在碳纳米管管壁对内部液体影响较弱的体系中,随温度的降低,能量的变化规律与自由液体相似,且液体固化后形成晶体结构；反之,如果管壁对内部液体影响较强,能量随温度的变化关系复杂,降温过程中甚至观察到亚稳结构的出现,液体最终的固化结构通常为多层结构。
四、采用自由固化方法,系统的研究了体系尺寸对固化过程中界面处温度梯度的影响。研究表明,体系在生长方向的长度对界面处温度梯度的影响很强。考虑到界面处温度梯度的存在,采用界面处的真实温度计算了金属铁与金属镁的动力学系数,并研究了铁和镁动力学系数的各向异性性质。采用界面处真实温度计算的结果约为采用热浴温度进行计算的两倍,但无论采用什么样的温度计算动力学系数,对相同的体系而言,其各向异性性质没有发生改变。
It is important to study properties of the solid-liquid interface for understanding the wetting ability of liquid or the nucleation and growth of crystal. With the develop-ment of the computer technology, A possible method is to research the properties of the solid-liquid interface by computer simulations. Up to date, the most understanding in atomic scale is obtained from computer simulations. In this thesis, we studied the ther-modynamic and kinetic properties of the solid-liquid interface by molecular dynamics simulations.
Main results of the thesis are as following:
(1) The wetting properties of nano droplets on a solid surface are studied system-atically and the liquid structure near the interface is analyzed. Our researches focus mainly on the problem that influence from the details of interaction to the solid-liquid structure and the wetting properties. The results show that adding of the many body parameters, increasing distance or intensity of interaction will lead to the decrease of the contact angle. With the increase of interaction strength, the mismatch between the liquid atom and the solid atom affects the contact angle more strongly. By analyzing the liquid near interface, we find that the second peak of the pair correlation function splited under the condition of strong interaction and slight mismatch between the solid and liquid atomic size.
(2) The wetting properties of Fe liquid droplet filled in carbon nanotubes (CNTs) and on graphene sheet are researched. Our simulations show that the contact angle decreases with the increasing the droplet size for Fe liquid droplet on graphene sheet. The contact angle decreases with increasing the CNT diameter for droplet in the CNT. Furthermore, its value independent of the length of the filled liquid. In the simulation, we estimate the value of the three-phase line tension for the condition of liquid droplet on graphene sheet following the modified Young equation. According to the analysis, both the radial and the axial number density in the CNT fluctuates. Furthermore, the periodic length of density oscillation is the same as the periodic length of the CNT.
(3) The solidified behavior of the metal nanodroplets filled in the CNTs during the cooling process. We find that the solidified structures are affected both by the diameter of the CNTs and by the interaction strength between metal and carbon atoms. When the interaction is strong, the solidified metal structure form a multishell structure because the influence of the CNT wall. When the interaction is week, the solidified metal has a crystal structure.
(4) The interface temperature gradient is investigated during the process of so-lidification. It is found that the systematic length in the growth direction affects the temperature gradient near the interface strongly. Considering the temperature gradi-ent, we calculate the dynamic coefficients of the Mg and Fe using the real temperature, which are about twice as the values calculated by the thermostat one. The anisotropy properties are determinate as the same system is used no matter which temperature is used.
引文
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