Related papers: Molecular dynamics simulation of a binary mixture …
We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
In order to find a measure of the dynamical features of phase separation kinetics during spinodal decomposition of a liquid binary mixture (like water and cyclohexane , water and 2,6 lutidiene or methanol and cyclohexane), we study both the…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
Interfaces between two fluids are ubiquitous and of special importance for industrial applications, e.g., stabilisation of emulsions. The dynamics of fluid-fluid interfaces is difficult to study because these interfaces are usually…
The interpretation of the linear character of the observable classic rectilinear diameter law and the linear character of the Zeno-line (unit compressibility line Z=1) on the basis of global isomorphism between Ising model (Lattice Gas) and…
We use systematic 8 ns ab initio molecular dynamics (AIMD) to study the structure and dynamics of water in bulk, and close to both hydrophobic and hydrophilic (carbonyl) groups of tetramethylurea (TMU). We observe crossovers in the…
We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…
A recently discovered material, 6H-B-Ba3NiSb2O9 was found to display unusual low-temperature phenomenology, interpreted as a quantum spin liquid with spin S = 1 on a triangular lattice. We study a spin S = 1 quantum exchange model on an AB…
We analyze the critical gas-liquid phase behavior of arbitrary fluid mixtures in their coexistence region. We focus on the setting relevant for polydisperse colloids, where the overall density and composition of the system are being…
Molecular dynamics simulations are performed for a finite non-relativistic system of particles with Lennard-Jones potential. We study the effect of liquid-gas mixed phase on particle number fluctuations in coordinate subspace. A metastable…
In the vicinity of the quantum critical point(QCP), thermodynamic properties diverge toward zero temperature governed by universal exponents. Although this fact is well known, how it is reflected in quantum dynamics has not been addressed.…
We study phase diagrams of a class of doped quantum dimer models on the square lattice with ground-state wave functions whose amplitudes have the form of the Gibbs weights of a classical doped dimer model. In this dimer model, parallel…
Liquid-liquid and liquid-vapor coexistence regions of various water models were determined by MC simulations of isotherms of density fluctuation restricted systems and by Gibbs ensemble MC simulations. All studied water models show multiple…
We study a class of 2D non-equilibrium Ising models based on competing dynamics induced by contact with heat-baths at two different temperatures. We make a comparative study of the non-equilibrium versions of Metropolis, heat bath/Glauber…
We use a non-equilibrium simulation method to study the spin glass transition in three-dimensional Ising spin glasses. The transition point is repeatedly approached at finite velocity $v$ (temperature change versus time) in Monte Carlo…
The approach of global isomorphism between the fluid and the Ising model is applied to obtain an expression for the surface tension of the Lennard-Jones fluid on the basis of the information about the Ising model. This is done in a broad…
A growing body of theoretical and experimental evidence strongly supports the existence of a second liquid-liquid critical point (LLCP) in deeply supercooled water leading to the co-existence of two phases: a high-and low-density liquid…
In the present paper we perfomrm molecular dynamics simulation of liquid carbon with a machine-learning potential GAP-20. We show that within the framework of this model carbon demonstrates a relatively low critical temperature, which can…
In statistical physics, it is well established that the liquid-gas (LG) phase transition with divergent critical fluctuations belongs to the Ising universality class. Whether non-equilibrium effects can alter this universal behavior remains…