Related papers: Molecular dynamics simulation of a binary mixture …
A critique is presented of the frequently used Bruce-Wilding (BW) mixed-field scaling method for estimating the critical points of nonsymmetric model fluids from grand canonical simulation data. An explicit, systematic technique for…
Ultracold atomic gases in optical lattices have proven to be a controllable, tunable and clean implementation of strongly interacting quantum many-body systems. An essential prospect for such quantum simulators is their ability to map out…
We map molecular dynamics simulations of fluid-fluid interfaces onto mesoscale continuum theories for partially miscible fluids. Unlike most previous work, we examine not only the interface order parameter and density profiles, but also the…
Quantum Monte Carlo simulations of a two-component Bose mixture of trapped dipolar atoms of identical masses and dipole moments, provide numerical evidence of de-mixing at low finite temperatures. De-mixing occurs as a consequence of…
Liquid-gas equilibrium is considered using the global isomorphism with the Ising-like (lattice gas) model. Such an approach assumes the existence of the order parameter in terms of which the symmetry of binodal is restored not only in the…
Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct liquid phases of different densities coexist. Analysing long…
Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…
Collisions of $^6$Li$_2$ molecules with free $^6$Li atoms reveal a striking deviation from universal predictions based on long-range van der Waals interactions. Li$_2$ closed-channel molecules are formed in the highest vibrational state…
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…
Over the past decades, a fascinating computational phase transition has been identified in sampling from Gibbs distributions. Though, the computational complexity at the critical point remains poorly understood, as previous algorithmic and…
We describe a numerical method for simulating stochastic fluid dynamics near a critical point in the Ising universality class. This theory is known as model H, and is expected to govern the non-equilibrium dynamics of Quantum Chromodynamics…
We study the global influence of curvature on the free energy landscape of two-dimensional binary mixtures confined on closed surfaces. Starting from a generic effective free energy, constructed on the basis of symmetry considerations and…
It is well known that some liquids can demonstrate anomalous behavior. Interestingly, this be- havior can be qualitatively reproduced with simple core-softened isotropic pair-potential systems. Although anomalous properties of liquids…
Soft particles at fluid interfaces play an important role in many aspects of our daily life, such as the food industry, paints and coatings, and medical applications. Analytical methods are not capable of describing the emergent effects of…
Within the inherent structure (IS) thermodynamic formalism introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A {\bf 25}, 978 (1982)] we address the basic question of the physics of the liquid-liquid transition…
Glass-forming liquids are broadly classified as being fragile or strong, depending on the deviation from Arrhenius behavior of their relaxation times. A fragile to strong crossover is observed or inferred in liquids like water and silica,…
Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…
By performing lattice Boltzmann simulations of a binary mixture, we scrutinize the dynamical scaling hypothesis for the spinodal decomposition of binary mixtures for the crossover region, i.e. the region of parameters in the growth curve…
We consider the demixing of a binary fluid mixture, under gravity, which is steadily driven into a two phase region by slowly ramping the temperature. We assume, as a first approximation, that the system remains spatially isothermal, and…
We study a three-dimensional system of particles interacting via spherically-symmetric pair potentials consisting of several discontinuous steps. We show that at certain values of the parameters desribing the potential, the system has three…