Related papers: Integrating Molecular Dynamics Simulations and Exp…
Spinodal decomposition in a near-critical binary fluid is examined for experimental scenarios in which the liquid is quenched abruptly by changing the pressure and the subsequent phase separation occurs with no heat flow from the outside,…
In this work, the memory equation approach is applied for theoretical study of dynamics of polar molecular liquids described by the interaction site model. The study includes the temperature-density(pressure) dependence of the translational…
Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having…
The accurate and robust simulation of transcritical real-fluid flows is crucial for many engineering applications. Diffused interface methods are frequently employed and several numerical schemes have been developed for simulating…
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev.…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…
We theoretically study the quench dynamics of induced anisotropy of a large-spin magnetic molecule coupled to spin-polarized ferromagnetic leads. The real-time evolution is calculated by means of the time-dependent density-matrix numerical…
We study the phase transition dynamics of a fluid system in which the particles diffuse anisotropically in space. The motivation to study such a situation is provided by systems of interacting magnetic colloidal particles subject to the…
Engineering simulators used for steady-state multiphase pipe flows are commonly utilized to predict pressure drop. Such simulators are typically based on either empirical correlations or first-principles mechanistic models. The simulators…
A formalism for anisotropic fluid dynamics is proposed. It is designed to describe boost-invariant systems with anisotropic pressure. Such systems are expected to be produced at the early stages of relativistic heavy-ion collisions, when…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In…
We construct a thermodynamic model for theoretical calculation of the boiling process of multicomponent mixtures of hydrocarbons (e.g., crude oil). The model governs kinetics of the mixture composition in the course of the distillation…
Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach…
The integration time step is a critical determinant of performance in molecular dynamics simulations, governing the trade-off between speed and fidelity. Although 2 fs remains the standard in atomistic biomolecular simulations, the push for…
We derive a non-equilibrium finite-temperature kinetic theory for a binary mixture of two interacting atomic Bose-Einstein condensates and use it to explore the degree of hydrodynamicity attainable in realistic experimental geometries.…
Anisotropic flow coefficients and their fluctuations are investigated for Au+Au collisions at center of mass energy $\sqrt{s_{NN}}$ = 200 GeV by using a multi-phase transport model with string melting scenario. Experimental results of…
We introduce a machine-learning approach to predict the complex non-Markovian dynamics of supercooled liquids from static averaged quantities. Compared to techniques based on particle propensity, our method is built upon a theoretical…