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5-氟尿嘧啶和5-氯尿嘧啶及其互变异构体的理论计算研究 被引量:15
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作者 李宝宗 《化学学报》 SCIE CAS CSCD 北大核心 2005年第16期1495-1499,共5页
采用HF/3-21G方法,对6种气相和水相中可能存在的5-氟尿嘧啶(和5-氯尿嘧啶)互变异构体进行了构象分析.采用B3LYP/6-311+G**方法对处于优势构象时的各互变异构体进行了几何全优化,并计算出它们的总能量、焓、熵、吉布斯自由能.Onsager反... 采用HF/3-21G方法,对6种气相和水相中可能存在的5-氟尿嘧啶(和5-氯尿嘧啶)互变异构体进行了构象分析.采用B3LYP/6-311+G**方法对处于优势构象时的各互变异构体进行了几何全优化,并计算出它们的总能量、焓、熵、吉布斯自由能.Onsager反应场溶剂模型用于水相的计算.计算结果表明,5-氟尿嘧啶和5-氯尿嘧啶在气相中和水相中主要以双酮形式存在.5-氟尿嘧啶和5-氯尿嘧啶的熵效应小,对互变异构平衡没有显著的影响,而焓变对互变异构产生了主要的影响.讨论了水溶剂化作用对异构体的能量、电荷分布和偶极矩的影响.溶剂化自由能与异构体的气相偶极矩存在相关性.另外,详细地将5-氟尿嘧啶和5-氯尿嘧啶与尿嘧啶进行了对比,获得三者最稳定异构体间电子结构异同的有用信息. 展开更多
关键词 5-氟尿嘧啶 5-氯尿嘧啶 互变异构体 密度泛函理论方法 自洽反应场方法 偶极矩 计算研究 onsager 溶剂化作用
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The Onsager reciprocity relation and generalized efficiency of a thermal Brownian motor 被引量:4
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作者 高天附 张悦 陈金灿 《Chinese Physics B》 SCIE EI CAS CSCD 2009年第8期3279-3286,共8页
Based on a general model of Brownian motors, the Onsager coefficients and generalized efficiency of a thermal Brownian motor are calculated analytically. It is found that the Onsager reciprocity relation holds and the... Based on a general model of Brownian motors, the Onsager coefficients and generalized efficiency of a thermal Brownian motor are calculated analytically. It is found that the Onsager reciprocity relation holds and the Onsager coefficients are not affected by the kinetic energy change due to the particle's motion. Only when the heat leak in the system is negligible can the determinant of the Onsager matrix vanish. Moreover, the influence of the main parameters characterizing the model on the generalized efficiency of the Brownian motor is discussed in detail. The characteristic curves of the generalized efficiency varying with these parameters are presented, and the maximum generalized efficiency and the corresponding optimum parameters are determined. The results obtained here are of general significance. They are used to analyze the performance characteristics of the Brownian motors operating in the three interesting cases with zero heat leak, zero average drift velocity or a linear response relation, so that some important conclusions in current references are directly included in some limit cases of the present paper. 展开更多
关键词 Brownian motor onsager coefficient generalized efficiency performance characteristic
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On the inviscid limit of the compressible Navier-Stokes equations near Onsager's regularity in bounded domains
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作者 Robin Ming Chen Zhilei Liang +1 位作者 Dehua Wang Runzhang Xu 《Science China Mathematics》 SCIE CSCD 2024年第1期1-22,共22页
The viscous dissipation limit of weak solutions is considered for the Navier-Stokes equations of compressible isentropic flows confined in a bounded domain.We establish a Kato-type criterion for the validity of the in... The viscous dissipation limit of weak solutions is considered for the Navier-Stokes equations of compressible isentropic flows confined in a bounded domain.We establish a Kato-type criterion for the validity of the inviscid limit for the weak solutions of the Navier-Stokes equations in a function space with the regularity index close to Onsager’s critical threshold.In particular,we prove that under such a regularity assumption,if the viscous energy dissipation rate vanishes in a boundary layer of thickness in the order of the viscosity,then the weak solutions of the Navier-Stokes equations converge to a weak admissible solution of the Euler equations.Our approach is based on the commutator estimates and a subtle foliation technique near the boundary of the domain. 展开更多
关键词 inviscid limit Navier-Stokes equations Euler equations weak solutions bounded domain Katotype criterion onsager’s regularity
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A VARIATIONAL ANALYSIS FOR THE MOVING FINITE ELEMENT METHOD FOR GRADIENTFLOWS
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作者 Xianmin Xu 《Journal of Computational Mathematics》 SCIE CSCD 2023年第2期191-210,共20页
By using the Onsager principle as an approximation tool,we give a novel derivation for the moving finite element method for gradient flow equations.We show that the discretized problem has the same energy dissipation ... By using the Onsager principle as an approximation tool,we give a novel derivation for the moving finite element method for gradient flow equations.We show that the discretized problem has the same energy dissipation structure as the continuous one.This enables us to do numerical analysis for the stationary solution of a nonlinear reaction diffusion equation using the approximation theory of free-knot piecewise polynomials.We show that under certain conditions the solution obtained by the moving finite element method converges to a local minimizer of the total energy when time goes to infinity.The global minimizer,once it is detected by the discrete scheme,approximates the continuous stationary solution in optimal order.Numerical examples for a linear diffusion equation and a nonlinear Allen-Cahn equation are given to verify the analytical results. 展开更多
关键词 Moving finite element method Convergence analysis onsager principle
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Macroscopic spin and charge transport theory 被引量:1
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作者 李大芳 施均仁 《Chinese Physics B》 SCIE EI CAS CSCD 2009年第1期282-286,共5页
According to the general principle of non-equilibrium thermodynamics, we propose a set of macroscopic transport equations for the spin transport and the charge transport, In particular, the spin torque is introduced a... According to the general principle of non-equilibrium thermodynamics, we propose a set of macroscopic transport equations for the spin transport and the charge transport, In particular, the spin torque is introduced as a generalized 'current density' to describe the phenomena associated with the spin non-conservation in a unified framework. The Einstein relations and the Onsager relations between different transport phenomena are established. Specifically, the spin transport properties of the isotropic non-magnetic and the isotropic magnetic two-dimensional electron gases are fully described by using this theory, in which only the macroscopic-spin-related transport phenomena allowed by the symmetry of the system are taken into account. 展开更多
关键词 spin torque spin Hall effect Einstein relation onsager relation
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Motoyosi Sugita—A “Widely Unknown” Japanese Thermodynamicist Who Explored the 4th Law of Thermodynamics for Creation of the Theory of Life
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作者 Kazumoto Iguchi 《Open Journal of Biophysics》 2016年第4期125-232,共109页
The purpose of this paper is to introduce to you, the Western people, nowadays a “widely unknown” Japanese thermodynamicist by the name of Motoyosi Sugita and his study on the thermodynamics of transient phenomena a... The purpose of this paper is to introduce to you, the Western people, nowadays a “widely unknown” Japanese thermodynamicist by the name of Motoyosi Sugita and his study on the thermodynamics of transient phenomena and his theory of life. This is because although he was one of the top theoretical physicists in Japan before, during and after WWII and after WWII he promoted the establishment of the biophysical society of Japan as one of the founding members, he himself and his studies themselves have seemed to be totally forgotten nowadays in spite that his study was absolutely important for the study of life. Therefore, in this paper I would like to present what kind of person he was and what he studied in physics as a review on the physics work of Motoyosi Sugita for the first time. I will follow his past studies to introduce his ideas in theoretical physics as well as in biophysics as follows: He proposed the bright ideas such as the quasi-static change in the broad sense, the virtual heat, and the field of chemical potential etc. in order to establish his own theory of thermodynamics of transient phenomena, as the generalization of the Onsager-Prigogine’s theory of the irreversible processes. By the concept of the field of chemical potential that acquired the nonlinear transport, he was seemingly successful to exceed and go beyond the scope of Onsager and Prigogine. Once he established his thermodynamics, he explored the existence of the 4th law of thermodynamics for the foundation of theory of life. He applied it to broad categories of transient phenomena including life and life being such as the theory of metabolism. He regarded the 4th law of thermodynamics as the maximum principle in transient phenomena. He tried to prove it all life long. Since I have recently found that his maximum principle can be included in more general maximum principle, which was known as the Pontryagin’s maximum principle in the theory of optimal control, I would like to explain such theories produced by Motoyosi Sugita as de 展开更多
关键词 Unknown Japanese Thermodynamicist Motoyosi Sugita Thermodynamics of Transient Phenomena Virtual Heat Broad Quasi-Static Change Chemical Potential Field of Chemical Potential Diffusion Phenomena Number of Partition Dissipation Function onsager’s Theory of Irreversible Processes Prigogine’s Least Production of Entropy 4th Law of Thermodynamics Maximum Principle Pontryagin’s Maximum Principle Bellman’s Optimality Principle Theory of Metabolism Theory of Life CYBERNETICS
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Skin formation in drying a film of soft matter solutions:Application of solute based Lagrangian scheme
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作者 罗凌 孟凡龙 +1 位作者 张俊英 Masao Doi 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第7期356-360,共5页
When a film of soft matter solutions is being dried, a skin layer often forms at its surface, which is a gel-like elastic phase made of concentrated soft matter solutions. We study the dynamics of this process by usin... When a film of soft matter solutions is being dried, a skin layer often forms at its surface, which is a gel-like elastic phase made of concentrated soft matter solutions. We study the dynamics of this process by using the solute based Lagrangian scheme which was proposed by us recently. In this scheme, the process of the gelation(i.e., the change from sol to gel) can be naturally incorporated in the diffusion equation. Effects of the elasticity of the skin phase, the evaporation rate of the solvents, and the initial concentration of the solutions are discussed. Moreover, the condition for the skin formation is provided. 展开更多
关键词 soft matter solution skin formation onsager principle solute based Lagrangian scheme
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二级磁相变附近弛豫理论(英文)
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作者 钱文虎 曹海霞 《苏州大学学报(自然科学版)》 CAS 2005年第2期55-60,共6页
用量子统计方法研究了在简单立方晶格中的双粒子BEG模型,应用Onsager理论获得了在两极磁相变附近的弛豫时间和声速衰减系数.
关键词 磁相变 弛豫理论 onsager 二级 BEG模型 立方晶格 统计方法 衰减系数 弛豫时间
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Thin film dynamics in coating problems using Onsager principle
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作者 邸亚娜 许现民 +1 位作者 周嘉嘉 Masao Doi 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第2期51-55,共5页
A new variational method is proposed to investigate the dynamics of the thin film in a coating flow where a liquid is delivered through a fixed slot gap onto a moving substrate. A simplified ODE system has also been d... A new variational method is proposed to investigate the dynamics of the thin film in a coating flow where a liquid is delivered through a fixed slot gap onto a moving substrate. A simplified ODE system has also been derived for the evolution of the thin film whose thickness hf is asymptotically constant behind the coating front. We calculate the phase diagram as well as the film profiles and approximate the film thickness theoretically, and agreement with the well-known scaling law as Ca2/3 is found. 展开更多
关键词 onsager principle thin films coating flows interfacial flows
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Loschmidt’s Paradox, Extended to CPT Symmetry, Bypasses Second Law
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作者 George S. Levy 《Journal of Applied Mathematics and Physics》 2019年第12期3140-3175,共36页
Loschmidt’s paradox is extended by replacing its assumption of time reversibility with full CPT symmetry. Mobility is identified as a means for expressing collisions or dissipation, and the cross product of its gradi... Loschmidt’s paradox is extended by replacing its assumption of time reversibility with full CPT symmetry. Mobility is identified as a means for expressing collisions or dissipation, and the cross product of its gradient with the magnetic field, for expressing parity. Three phenomena incorporating such cross products are identified. The first is the cross product of the mobility gradient with the magnetic field. The second combines this cross product with the E cross B drift. The third is the reciprocal of the Nernst effect expressed as a cross product of the temperature gradient and the magnetic field. Simulations are conducted for testing Loschmidt’s extended paradox. Onsager’s exclusion of magnetic fields and rotation from reciprocals violates CPT symmetry and is unjustified. All three cross-product phenomena skew statistics in a fashion unanticipated by Boltzmann’s assumptions in his H-Theorem. CPT symmetric systems fall outside the assumptions of the theorem which is not rendered invalid but simply limited to its domain of applicability. Therefore, these systems do not violate the second law as Boltzmann defines it. They bypass it. 展开更多
关键词 Second Law BOLTZMANN Loschmidt CPT SYMMETRY ENTROPY Nernst Effect H-THEOREM onsager PARADOX Cross Product
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THE EULER EQUATION AND ONSAGER CONJECTURE
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作者 Boling Guo Guangwu Wang 《Annals of Applied Mathematics》 2017年第4期331-339,共9页
In this paper, we introduce the progress of the Euler equation and Onsager conjecture. We also introduce the Euler's life, the researches about the incompressible Euler equation, and the Onsager conjecture.
关键词 incompressible Euler equation onsager conjecture boundary layer Lax pair inviscid limit
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从昂萨格对杨振宁的学术影响看科研选题 被引量:2
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作者 刘艳琼 《科技管理研究》 CSSCI 北大核心 2015年第16期258-262,共5页
昂萨格影响了杨振宁求解出伊辛模型的自发磁化强度、证明单位圆定理、提出非对角长程有序的概念和杨-巴克斯特方程。透视这一历程,启示有二:第一,科研选题不应轻视其小,只要与学科的基本现象或问题、基本定律相关,小题目的解决可能引发... 昂萨格影响了杨振宁求解出伊辛模型的自发磁化强度、证明单位圆定理、提出非对角长程有序的概念和杨-巴克斯特方程。透视这一历程,启示有二:第一,科研选题不应轻视其小,只要与学科的基本现象或问题、基本定律相关,小题目的解决可能引发系列问题,进而导致大的进步甚至革命性突破。第二,具备深刻的洞察力才能找到好的问题,而洞察力的培养离不开理论积累与实践工作。理论积累意味着深厚的理论功底和宽宏的理论视野;演算、推导是理论性学科不可或缺的实践性工作。 展开更多
关键词 科研选题 杨振宁 昂萨格
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溶液中CO...CO^+体系相互作用的理论研究 被引量:1
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作者 李平 步宇翔 《原子与分子物理学报》 CAS CSCD 北大核心 2003年第1期95-100,共6页
在B3LYP/ 6 - 311+G 水平上利用SCRF方法中的Onsagermodel模型考察了CO…CO+ 体系在两种介质 (水和苯 )中可能存在的相互作用复合物 ,发现由于H2 O与CO+ 之间存在较强的相互作用 ,在水中仅能存在一种稳定结构 ,而在苯溶液中存在三种稳... 在B3LYP/ 6 - 311+G 水平上利用SCRF方法中的Onsagermodel模型考察了CO…CO+ 体系在两种介质 (水和苯 )中可能存在的相互作用复合物 ,发现由于H2 O与CO+ 之间存在较强的相互作用 ,在水中仅能存在一种稳定结构 ,而在苯溶液中存在三种稳定的复合物。通过消除基函数引起的叠加误差 (BSSE)和零点振动能 (ZPVE)的校正 ,精确求算出三种复合物在两种介质中的相互作用能 ,表明溶剂的性质对复合物的稳定性有着重要的影响。 展开更多
关键词 CO…CO^+耦合体系 相互作用能 SCRF方法 onsager model模型 溶液 复合物 稳定性 分子
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Deposition pattern of drying droplets 被引量:1
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作者 Xiuyuan Yang Zechao Jiang +2 位作者 Peihan Lyu Zhaoyu Ding Xingkun Man 《Communications in Theoretical Physics》 SCIE CAS CSCD 2021年第4期130-141,共12页
The drying of liquid droplets is a common daily life phenomenon that has long held a special interest in scientific research.When the droplet includes nonvolatile solutes,the evaporation of the solvent induces rich de... The drying of liquid droplets is a common daily life phenomenon that has long held a special interest in scientific research.When the droplet includes nonvolatile solutes,the evaporation of the solvent induces rich deposition patterns of solutes on the substrate.Understanding the formation mechanism of these patterns has important ramifications for technical applications,ranging from coating to inkjet printing to disease detection.This topical review addresses the development of physical understanding of tailoring the specific ring-like deposition patterns of drying droplets.We start with a brief introduction of the experimental techniques that are developed to control these patterns of sessile droplets.We then summarize the development of the corresponding theory.Particular attention herein is focused on advances and issues related to applying the Onsager variational principle(OVP)theory to the study of the deposition patterns of drying droplets.The main obstacle to conventional theory is the requirement of complex numerical solutions,but fortunately there has been recent groundbreaking progress due to the OVP theory.The advantage of the OVP theory is that it can be used as an approximation tool to reduce the high-order conventional hydrodynamic equations to first-order evolution equations,facilitating the analysis of soft matter dynamic problems.As such,OVP theory is now well poised to become a theory of choice for predicting deposition patterns of drying droplets. 展开更多
关键词 drying droplet deposition pattern onsager variational principle
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昂萨格:精研拙言的交叉型大师 被引量:1
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作者 刘艳琼 《自然辩证法研究》 CSSCI 北大核心 2014年第3期108-113,共6页
昂萨格横跨化学、物理、数学、生命科学多个领域,尤其以电导极限公式、线性不可逆过程的倒易关系、二维伊辛模型的精确求解、液晶的硬杆模型、金属抗磁性理论、超流体的量子化涡旋理论而著名。他精于研,却拙于言。四十余年的教学生涯只... 昂萨格横跨化学、物理、数学、生命科学多个领域,尤其以电导极限公式、线性不可逆过程的倒易关系、二维伊辛模型的精确求解、液晶的硬杆模型、金属抗磁性理论、超流体的量子化涡旋理论而著名。他精于研,却拙于言。四十余年的教学生涯只是留下不善讲演的评价,这与他自我意识强的人格特质和含混委婉的表达方式不无关系。 展开更多
关键词 昂萨格 精研 拙言
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铁电分子场与Onsager关系 被引量:1
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作者 艾树涛 钟维烈 +2 位作者 王春雷 王矜奉 张沛霖 《物理学报》 SCIE EI CAS CSCD 北大核心 2002年第8期1739-1742,共4页
在考虑体系内部相互作用非均匀性的基础上 ,从不可逆过程热力学的角度 ,在铁电领域重新引入“分子场”的概念 ,并给出了“分子场”所满足的热力学方程及物性方程 .
关键词 分子场 局域性 铁电相变 热力学方程 热力学 onsager
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Hypercube and Tetrahedron Algebra
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作者 Bo HOU Suogang GAO 《Chinese Annals of Mathematics,Series B》 SCIE CSCD 2015年第2期293-306,共14页
Let D be an integer at least 3 and let H(D, 2) denote the hypercube. It is known that H(D, 2) is a Q-polynomial distance-regular graph with diameter D, and its eigenvalue sequence and its dual eigenvalue sequence are ... Let D be an integer at least 3 and let H(D, 2) denote the hypercube. It is known that H(D, 2) is a Q-polynomial distance-regular graph with diameter D, and its eigenvalue sequence and its dual eigenvalue sequence are all {D-2i}D i=0. Suppose that denotes the tetrahedron algebra. In this paper, the authors display an action of ■ on the standard module V of H(D, 2). To describe this action, the authors define six matrices in Mat X(C), called A, A*, B, B*, K, K*.Moreover, for each matrix above, the authors compute the transpose and then compute the transpose of each generator of ■ on V. 展开更多
关键词 Tetrahedron algebra HYPERCUBE Distance-regular graph onsager algebra
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Analytical Study on Piezoelectric Effects on Exciton Dissociation
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作者 SeongMin Kim Jaewook Ha +1 位作者 Hyeok Kim Jin-Baek Kim 《Communications in Computational Physics》 SCIE 2016年第6期179-187,共9页
We analytically and numerically compute the Onsager dissociation rate(exciton dissociation)on an interface induced by a piezoelectric potential in an inorganicorganic hybrid p-n junction system(ZnO+(poly(p-phenylene v... We analytically and numerically compute the Onsager dissociation rate(exciton dissociation)on an interface induced by a piezoelectric potential in an inorganicorganic hybrid p-n junction system(ZnO+(poly(p-phenylene vinylene));PPV).When a positive piezoelectric potential is created at the interface region owing to the deformation of the system,free electrons accumulate at the interface.Hence,screening effects are observed.It is assumed that the electron layer formed at the interface then attracts free holes from the p-type PPV region,which leads to exciton formation,possibly via the Langevin recombination process.The increased exciton density can then contribute to the Onsager dissociation rate,which is maximum around the interface.This paper focuses on the role of piezoelectric effects in promoting exciton formation at the interface and its relation with the exciton dissociation rate. 展开更多
关键词 Exciton dissociation onsager rate PIEZOELECTRIC p-n junction recombination
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昂萨格何以能成为跨学科创新大师?
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作者 刘艳琼 《自然辩证法通讯》 CSSCI 北大核心 2016年第1期153-158,共6页
昂萨格是一位跨学科创新大师,其研究成果横跨化学、物理、生物、数学四个领域。所接受的自由通识教育、严格的数学训练和大学期间基本形成的专业素养,以及到美国后置身于良好的科研保障,是他成为大师的重要因素。
关键词 昂萨格 跨学科 自由通识教育
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The drying of liquid droplets
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作者 Zechao Jiang Xiuyuan Yang +1 位作者 Mengmeng Wu Xingkun Man 《Chinese Physics B》 SCIE EI CAS CSCD 2020年第9期435-442,共8页
The drying of liquid droplets is a common phenomenon in daily life,and has long attracted special interest in scientific research.We propose a simple model to quantify the shape evolution of drying droplets.The model ... The drying of liquid droplets is a common phenomenon in daily life,and has long attracted special interest in scientific research.We propose a simple model to quantify the shape evolution of drying droplets.The model takes into account the friction constant between the contact line(CL)and the substrate,the capillary forces,and the evaporation rate.Two typical evaporation processes observed in experiments,i.e.,the constant contact radius(CCR)and the constant contact angle(CCA),are demonstrated by the model.Moreover,the simple model shows complicated evaporation dynamics,for example,the CL first spreads and then recedes during evaporation.Analytical models of no evaporation,CCR,and CCA cases are given,respectively.The scaling law of the CL or the contact angle as a function of time obtained by analytical model is consistent with the full numerical model,and they are all subjected to experimental tests.The general model facilitates a quantitative understanding of the physical mechanism underlying the drying of liquid droplets. 展开更多
关键词 EVAPORATION droplets onsager variational principle contact line motion
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