2,6-lutidine molecules mix with water at high and low temperatures but in a wide intermediate temperature range a 2,6-lutidine/water mixture exhibits a miscibility gap. We constructed and validated an atomistic model for 2,6-lutidine and performed molecular dynamics simulations of 2,6-lutidine/water mixture at different temperatures. We determined the part of demixing curve with the lower critical point. The lower critical point extracted from our data is located close to the experimental one. The estimates for critical exponents obtained from our simulations are in a good agreement with the values corresponding to the $3D$ Ising universality class.
Binary mixtures of electrons with protons and of electrons with photons subjected to external electromagnetic fields are analyzed by using the Anderson and Witting model equation. The relativistic laws of Ohm and Fourier are determined as well as general expressions for the electrical and thermal conductivities for relativistic ionized gas mixtures. Explicit expressions for the transport coefficients are given for the particular cases: a non-relativistic mixture of protons and non-degenerate electrons; an ultra-relativistic mixture of photons and non-degenerate electrons; a non-relativistic mi…
We solve the site-site Ornstein-Zernike equation using the Percus-Yevick closure for binary hard-sphere mixture. We calculate an excess chemical potential for the mixture's diameter ratios of 0.3, 0.5, 0.6 and 0.9, and at packing fraction of 0.49 using the analytical expression. Our numerical results are in good agreement with those in the literature.
We derive the form of reciprocal generalized radiative transfer (RGRT) that includes the Levermore-Pomraning attenuation law for paths leaving a deterministic origin. The resulting model describes linear transport within multi-dimensional stochastic binary mixtures with Markovian mixing statistics and nonstochastic albedo and phase function. The derivation includes a new attenuation law and related free-path distribution between collisions, which was previously estimated using a Monte Carlo approach. We also show that previous stationary descriptions of binary mixtures with binomial mixing sta…
Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently in [Plattner et al, J. Chem. Phys. 135, 134111 (2011)] a method was proposed to implement infinite swapping REMD in practice. Here we show that this method naturally leads to a reformulation in terms of molecular dynamics simulations over a mixture potential, which is both simple to implement in practice and provides a better, energy based understanding of how to choose the temperatures in REMD to optimize efficiency. It also opens the door to generalizatio…
Exploiting the mapping between a binary mixture and the Ising model we have analyzed the critical fluctuations by means of the density-matrix renormalization group technique. The calculations have been carried out for a two-dimensional Ising strip subject to equal strong surface fields. It was found that the critical Casimir force displays significantly different behavior on opposite sides of the capillary condensation line, especially below the critical temperature. It can be concluded that in a real binary mixtures the most attractive force appears at temperatures near T_C and at reservoir c…
Critical end point behaviour in a binary fluid mixture
本文研究了二元流体混合物在临界终点附近的液-气相边界。使用一般的缩放参数，我们表明，直径的液-气共存曲线表现出奇异行为的临界终点的接近。这个预测是通过广泛的蒙特卡罗模拟的对称Lennard-Jones二元混合物的巨正则系综进行测试。模拟结果显示了所提出的奇点的明确证据，以及证实了先前预测的共存化学势中的奇点[Fisher和Upton，Phys. Rev. Lett. 65，2402（1990）]。结果表明，所观察到的奇异性，特别是在共存直径，也应该是可检测的实验。
We propose a method for describing a phase behavior of a system consisting of particles of two sorts. The interaction of each species is described by interaction potentials containing the repulsive and attractive components. Asymmetry is ensured by different values of the interaction potentials of each sort. The grand partition function of a binary mixture is calculated in the zero-mode approximation A line of critical points, which correspond to different proportions of the components, is calculated for specific values of parameters of the interaction potential. We have obtained an equation t…
We present Monte Carlo (MC) simulation studies of phase separation in binary (AB) mixtures with bond-disorder that is introduced in two different ways: (i) at randomly selected lattice sites and (ii) at regularly selected sites. The Ising model with spin exchange (Kawasaki) dynamics represents the segregation kinetics in conserved binary mixtures. We find that the dynamical scaling changes significantly by varying the number of disordered sites in the case where bond-disorder is introduced at the randomly selected sites. On the other hand, when we introduce the bond-disorder in a regular fashi…
In this paper we calculate the entropy production of a relativistic binary mixture of inert dilute gases using kinetic theory. For this purpose we use the covariant form of Boltzmann's equation which, when suitably transformed, yields a formal expression for such quantity. Its physical meaning is extracted when the distribution function is expanded in the gradients using the well-known Chapman-Enskog method. Retaining the terms to first order, consistently with Linear Irreversible Thermodynamics we show that indeed, the entropy production can be expressed as a bilinear form of products between…
In this work we study the properties of a relativistic mixture of two non-reacting species in thermal local equilibrium. We use the full Boltzmann equation (BE) to find the general balance equations. Following conventional ideas in kinetic theory, we use the concept of chaotic velocity. This is a novel approach to the problem. The resulting equations will be the starting point of the calculation exhibiting the correct thermodynamic forces and the corresponding fluxes; these results will be published elsewhere.
Molecular dynamics in binary mixtures of water and glycerol was studied by measuring the spectrum of water velocity auto-correlation in the frequency range from 0.05 to 10 kHz by using the NMR method of modulated gradient spin echo. The method shows that the diversity of diffusion signature in the short spin trajectories provides information about heterogeneity of molecular motion due to the motion in the micro-vortexes of hydrodynamic fluctuation, which is especially pronounced for the mixtures with the low glycerol content. As concentration of glycerol increases above 10vol%, a new feature o…
The Jeans stability criterium for gravitational collapse is examined for the case of an inert binary mixture in local equilibrium, neglectinq dissipative effects. The corresponding transport equations are established using kinetic theory within the Euler regime approximation. It is shown that the corresponding dispertion relation is modified, yielding corrections to the Jeans wave number. This formalism that can be generalized for several interesting cases involving dissipation.
Kinetic Theory for the Shear Viscosity of Dense Binary Dipolar Fluid Mixtures
Department of Mechanical and Industrial Engineering, Norwegian University of Science and Technology（挪威科技大学机械与工业工程系）；Instituto de Alta Investigación, Universidad de Tarapacá（塔拉帕卡大学高等研究所）
It is shown that in isothermal isobaric diffusion of a binary fluid mixture the mean volume velocity vanishes in the linear regime, independent of the equation of state. The partial specific volumes of the two components are uniform and constant in the process of mutual diffusion. The properties lead to a simple derivation of the de Groot-Mazur thermodynamic factor in the diffusion coefficient. The properties also imply that the diffusive volume flux defined by Brenner is proportional to the mass current density, and is therefore not a quantity of independent interest.
We consider the influence of electric field gradients on the phase behavior of nonpolar binary mixtures. Small fields give rise to smooth composition profiles, whereas large enough fields lead to a phase-separation transition. The critical field for demixing as well as the equilibrium phase separation interface are given as a function of the various system parameters. We show how the phase diagram in the temperature-composition plane is affected by electric fields, assuming a linear or nonlinear constitutive relations for the dielectric constant. Finally, we discuss the unusual case where the …
Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition from a mixture into phase separation as the boson-fermion interaction increases. By using a path-integral formalism to evaluate the grand partition function and thermodynamic grand potential, we obtain the effective potential of binary Bose-Fermi mixtures. Thermodynamic quantities in a broad range of temperatures and interactions are also derived. The structura…
We study a binary mixture of polar chiral (counterclockwise or clockwise) active particles in a two-dimensional box with periodic boundary conditions. Beside the excluded volume interactions between particles, particles are also subject to the polar velocity alignment. From the extensive Brownian dynamics simulations, it is found that the particle configuration (mixing or demixing) is determined by the competition between the chirality difference and the polar velocity alignment. When the chirality difference competes with the polar velocity alignment, the clockwise particles aggregate in one …
We show by inherent structure (IS) analysis that the sharp composition dependent breakdown of the Stokes-Einstein relation correlates surprisingly well with an equally sharp non-monotonic variation in the average inherent structure (IS) energy of these mixtures. Further IS analysis reveals the existence of a unique ground state, stabilized by the optimum number of H-bonds at this composition. The surprisingly sharp turnaround behaviour observed in the effective hydrodynamic radius can be traced back to the formation of low energy equilibrium structures at specific compositions.
A theoretical model of shape-anisometric particles embedded in a cubic lattice is formulated for binary mixtures combining rod-like, plate-like and spherical particles. The model aims at providing a tool for the prediction and interpretation of complex phase behavior in a variety of liquid crystalline colloids, biological and macromolecular systems. Introducing just repulsive interactions among the particles, a rich variety of phase structures and multiphasic equilibria is obtained, including isotropic, nematic, lamellar and columnar phases, demixing into phases of the same or different symmet…
It has been known that the binary replica liquid theory (RLT) is inconsistent with its one-component counterpart; In the limit that all atoms are identical, the configurational entropy and thus the glass transition point calculated by the binary RLT differ from those obtained by the one-component RLT. More specifically, an extra composition-dependent term, or the mixing entropy, remains finite in the configurational entropy computed by the binary RLT. In this Short Note, we reformulate the RLT in order to resolve this problem.
