Related papers: Multithermal-multibaric molecular simulations from…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction…
With an ever-increasing interest in water properties, many intermolecular force fields have been proposed to describe the behavior of water. Unfortunately, good models for liquid water usually cannot provide simultaneously an accurate…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
The use of variational method in functional integral approach is discussed for fermion and boson systems with Coulomb interaction. The formal general expression of thermodynamic potential is obtained by Feynman path integral technique and…
We present a classical approach of a mixture of compressible fluids when each constituent has its own temperature. The introduction of an average temperature together with the entropy principle dictates the classical Fick law for diffusion…
We propose and use a novel, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this new method to simulate a standard model of a glass forming binary mixture above and below the…
Dirac-Frenkel variational method with Davydov D2 trial wavefunction is extended by introducing a thermalization algorithm and applied to simulate dynamics of a general open quantum system. The algorithm allows to control temperature…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
In the general case of a many-body Hamiltonian system, described by an autonomous Hamiltonian $H$, and with $K\geq 0$ independent conserved quantities, we derive the microcanonical thermodynamics. By a simple approach, based on the…
Time-domain thermoreflectance (TDTR) is a well-established pump/probe method for measuring thermal conductivity and interface conductance of multilayers. Interpreting signals in a TDTR experiment requires a thermal model.In standard…
We compute the thermodynamic properties of the glass phase in a binary mixture of soft spheres. Our approach is a generalization to mixtures of the replica strategy, recently proposed by Mezard and Parisi, providing a first principle…
We perform molecular dynamics simulations of a well-known water model (the TIP5P pair potential) and a simple liquid model (a two-scale repulsive ramp potential) to compare the regions of anomalous behavior in their phase diagrams. We…
Multicomponent relativistic fluids have been studied for decades. However, simulating the dynamics of the particles and fluids in such a mixture has been a challenge due to the fact that such simulations are computationally expensive in…
Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor…
A methodology to sample the isothermal-isobaric ensemble using Langevin dynamics is proposed, which combines novel features of geometric integrators for the equations of motion. By employing the Trotter expansion, the methodology generates…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…