Phase equilibra in binary Lennard-Jones mixtures: phase diagram simulation

A three-box version of the Gibbs ensemble Monte Carlo method was used to determine the phase diagram type of several binary mixtures of one-centre Lennard-Jones particles. The method can be used to establish a direct link between the intermolecular potential modelling the interactions in a given system and its fluid phase diagram, without the knowledge of the corresponding equation of state governing its ρVT behaviour. As an example of the application of the method, closed-loop behaviour in an isotropic system could be found using a set of Lennard-Jones parameters exhibiting a cross-interaction diameter with a negative deviation from the Lorentz—Berthelot combination rule.     

Phase separation of highly dissymmetric binary ionic mixtures

We study the phase separation of binary ionic mixtures involving two species of classical point ions in a rigid uniform neutralizing background of degenerate electrons. The thermodynamic properties of the ionic fluid are calculated on the basis of the HNC integral equation for the three partial pair distribution functions. We develop a systematic technique which allows the properties of mixtures of arbitrary composition to be expressed in terms of infinitely dilute solutions. Phase diagrams and critical parameters are determined for 12 different binary systems involving ionic charge ratios between 2 and 8. The dependence of the critical temperature on the ionic charges, on the pressure and an ionic quantum corrections is examined in detail.     

Phase behavior of binary hard-sphere mixtures from perturbation theory

Using a first-order perturbation theory, we have studied the phase diagram of a binary mixture of hard spheres for different values of the size ratio. Recent models for the two-body depletion potential between large spheres are used to take into account the role of the small spheres. The theory predicts a complex phase diagram including a fluid-solid transition at high packing fraction of small spheres, metastability of fluid-fluid demixing, an isostructural solid-solid transition at high packing fraction of the large spheres for sufficiently small values of the size ratio q of the spheres, and the tendency to sticky-sphere behavior in the limit q-->0. The agreement with recent simulation results is quite good. We also show that this phenomenology was already implicit in the pioneering work of Asakura and Oosawa.     

Phase diagram of the frustrated asymmetric ferromagnetic spin ladder

We present a systematic investigation on the ground state of an asymmetric two-leg spin ladder (where exchange couplings of the legs are unequal) with ferromagnetic (FM) nearest-neighbor interaction and diagonal anti-ferromagnetic frustration using the density matrix renormalization group method. When the ladder is strongly asymmetric with moderate frustration, a magnetic canted state is observed between an FM state and a singlet dimerized state. The phase boundaries are dependent on the asymmetric strength. On the other hand, when the asymmetric strength is intermediate, a so-called spin-stripe state (spins align parallel on the same legs, but antiparallel on rungs) is discovered, and the system experiences a first-order phase transition from the FM state to the spin-stripe state upon increasing frustration. Numerical evidence is presented for interpretation of the phase diagram in terms of frustration and the asymmetric strength.     

Phase diagram and critical properties of the asymmetric Mattis model

We extend the well-known Mattis model to the case of asymmetric bond distributions. Although the partition function is identical with that of the pure ferromagnetic Ising model (FIM) when the external field is absent, the response to the external field is nontrivial even at zero field. There are some exact relations between the present model and the FIM in the correlation functions, from which the phase diagram and critical exponents can be determined. Multicritical behavior and some other interesting phenomena typical for a random system are demonstrated by this model.     

True mixture versus effective one component fluid models of asymmetric binary hard sphere mixtures: a comparison by simulation

The pair distribution function of solute particles determined by simulation of true mixtures with diameter ratios of 5, 10 and 20 is compared with that obtained in their representation by effective one-component fluids with pairwise additive interactions. The pair distribution function near contact is found to be overestimated by the effective fluid approach, for all size ratios. In the domain of the phase diagram accessible to the simulation algorithm, the deviation is found to be moderate. Its consequences for the coexistence lines are discussed.     

Phase diagram and structural diversity of the densest binary sphere packings

The densest binary sphere packings have historically been very difficult to determine. The only rigorously known packings in the α-x plane of sphere radius ratio α and relative concentration x are at the Kepler limit α=1, where packings are monodisperse. Utilizing an implementation of the Torquato-Jiao sphere-packing algorithm [S. Torquato and Y. Jiao, Phys. Rev. E 82, 061302 (2010)], we present the most comprehensive determination to date of the phase diagram in (α,x) for the densest binary sphere packings. Unexpectedly, we find many distinct new densest packings.     

Semiclassical stochastic trajectory investigation of vibrational-rotational-translational-phonon energy transfer: The role of attractive forces

A semiclassical stochastic trajectory (SST) approach to the study of collision induced transitions in gas molecule-solid surface scattering is used to investigate vibrational-rotational-transiational-phonon energy transfer in the H₂, D₂, HD-(smooth)Pt systems. State-to-state rotationally and ro-vibrationally inelastic transition probabilities are determined using interaction potentials with varying strength of the long-range attractive component. Rigid and non-rigid surfaces are considered, the latter via the generalized Langevin-ghost atom technique. The results demonstrate that addition of a significant attractive interaction broadens the rotationally and ro-vibralionally inelastic probability distributions. This leads in the latter case to the replacement of the near-resonant vibration-rotation mechanism for vibrational relaxation by a much more effective and uniform vibration-rotation, translation mechanism.     

Contact values of highly asymmetric hard sphere mixtures from Fundamental Measure Density Functional Theory

The White Bear version of Fundamental Measure Theory (FMT-WB) has been tested in binary mixtures of hard spheres in the vicinity of the colloidal limit, where the size ratio of the two species is exceedingly large and the large sphere mole fraction is infinitely low. Contact values of large–large sphere radial distribution functions have been calculated and compared with molecular dynamics simulations and previously proposed theoretical formulas. In contrast to the failure of BMCSL (Boublik, Mansoori, Carnahan, Starling, Leland equation of state) predictions, FMT-WB gives good agreement with simulation for a range of species size ratios and mole fractions. The performance of BMCSL is qualitatively related to one of its model parameters, which could indicate the reliability of the BMCSL result. Our results confirm the accuracy of FMT-WB in the colloidal limit for the first time and suggest that BMCSL contact values must be applied carefully to account for chain connectivity when studying certain cases with classical Density Functional Theories.     

Phase diagram of the Fermi-Hubbard model with spin-dependent external potentials: A DMRG study

We investigate a one-dimensional two-component system in an optical lattice of attractive interactions under a spindependent external potential. Based on the density-matrix renormalization group methods, we obtain its phase diagram as a function of the external potential imbalance and the strength of the attractive interaction through the analysis on the density profiles and the momentum pair correlation functions. We find that there are three different phases in the system, a coexisted fully polarized and Fulde–Ferrell–Larkin–Ovchinnikov(FFLO) phase, a normal polarized phase, and a Bardeen–Cooper–Schrieffer(BCS) phase. Different from the systems of spin-independent external potential, where the FFLO phase is normally favored by the attractive interactions, in the present situation, the FFLO phases are easily destroyed by the attractive interactions, leading to the normal polarized or the BCS phase.     

Phase diagram for a t-J bilayer: role of interlayer couplings

The phase diagram for a t-J bilayer as a function of interplanar hopping, t_⊥ and hole concentration, x is presented for a few different values of interplanar exchange, J_⊥ using variational Monte Carlo calculations. The phase diagram shows rich features, such as a coexistence of antiferromagnetism and superconductivity at underdoping, planar (d-wave) and interplanar (d_z-wave) superconducting correlations for small and large J_⊥, respectively at optimal and overdoping. Another unusual feature appears in the form of a dome shaped structure in the phase diagram where the superconducting correlations are initially assisted as interplanar hopping is enhanced for small t_⊥, while larger t_⊥ is found to be detrimental to superconductivity.     

低温下氦-3/氦-4液态混合物相平衡关系

在总结3He-4He混合溶液的相图研究并整理实验数据的基础上,确定了三临界点参数的精确值xt=0.674和Tt=0.867,提出了混合物超流相转变曲线和相分离曲线方程。结合实验数据对方程进行的精度分析表明,除个别实验点外,计算值与实验值百分比误差不超过2%,均在实验测量不确定度以内。通过发展得到的高精度方程绘制了可完整描述饱和蒸气压下3He-4He混合溶液的全局相图。     

A comparative study of non-linearity parameter for binary liquid mixtures

The present investigation comprises of theoretical evaluation of acoustic non-linearity parameter,B/A for equimolar binary mixtures, viz. chlorobenzene or 1-chloronaphthalene with a series of normal alkanes (n-C_n,n = 6, 8, 10, 12, 14, 16), and with a series of highly branched alkanes (br-C_n,n = 6, 8, 12, 16), viz. 2,2-dimethylbutane (br-C₆), 2,2,4-trimethylpentane (br-C₈), 2,2,4,6,6-pentamethylheptane (br-C₁₂) and 2,2,4,4,6,8,8-heptamethylnonane (br-C₁₆). Tong and Dong method, thermoacoustical method, Hartmann relation and Ballou relation have been employed to evaluateB/A. A comparative study ofB/A values obtained from the aforementioned methods has been made. The results are discussed on the basis of structural orientations of normal and branched alkanes.     

A density-functional theory study of microphase formation in binary Gaussian mixtures

We use density-functional theory to study the formation of inhomogeneous phases in a binary mixture of particles interacting by repulsive, athermal Gaussian potentials with suitably chosen strengths and ranges. Both the potential parameters and the free-energy functional are the same as those adopted in a previous investigation by other authors (Archer A J, Likos C N and Evans R 2004 J. Phys.: Condens. Matter 16 L297), but here a fully numerical minimization of the functional is performed, without any assumption about the functional form of the density profile. We find lamellar, rod and cluster phases. In the lamellar phase, the two species arrange into intercalating stripes; in the rod and cluster phases, the minority species is localized at the site of a periodic lattice, either triangular (for rods) or body-centred cubic (for clusters), while the other species is distributed non-uniformly in the remaining region, so that it forms a percolating network. The order of the transition from the homogeneous to the inhomogeneous phase and the phase diagram of the mixture are also discussed.     

Phase diagrams from spin probe studies for binary mixtures of non-mesomorphic solutes in 5CB

The effect of low concentrations of a non-mesomorphic solute impurity on the nematicto-isotropic transition of 4-cyano-4′-n-pentylbiphenyl (5CB), has been investigated by ESR spectroscopy, using predeuterated-2,2,6,6-tetramethyl-4-piperidone-N-oxide (PD-Tempone), at mole fractions of the order of 10^?5, as a probe. It has been found that at such low mole fractions PD-Tempone simply probes the nematic-to-isotropic transition without observably perturbing it. This fast approach relies on the fact that a smaller coupling constant is obtained for the spin probe in the orientationally ordered nematic phase relative to the isotropic phase. The method has been further refined in this study by the use of an especially designed sample holder which, in conjunction with a temperature control and monitoring system, allowed control of the temperature of the sample to within ±0.02°C. Additionally measurements were made, for each solute, at several solute mole fractions within the range from 0.01 to 0.07. The results were used to obtainβ _N andβ ₁, the moduli of the slopes of the nematic and isotropic boundary lines respectively in the reduced nematic-to-isotropic transition temperature (T ^*) versus solute mole fraction (x ₂) diagrams. The non-mesomorphic solutes used in this study are n-nonane, 3,3-diethylpentane, tetrapropyltin and tetrabutyltin.