Related papers: Integrating Molecular Dynamics Simulations and Exp…
Spatial processes with nonstationary and anisotropic covariance structure are often used when modelling, analysing and predicting complex environmental phenomena. Such processes may often be expressed as ones that have stationary and…
In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using models employing thermodynamic properties,…
We present a theoretical description for the equilibrium states of a large class of models of two-dimensional and geophysical flows, in arbitrary domains. We account for the existence of ensemble inequivalence and negative specific heat in…
The recently formulated framework of anisotropic and dissipative hydrodynamics (ADHYDRO) is used to describe non-boost-invariant motion of the fluid created at the early stages of heavy-ion collisions. Very strong initial asymmetries of…
The Rosen-Zener model for association of atoms in a Bose-Einstein condensate is studied. Using a nonlinear Volterra integral equation, we obtain an analytic formula for final probability of the transition to the molecular state for weak…
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…
A Bayesian calibration, using experimental data from 2.76 $A$ TeV Pb-Pb collisions at the LHC, of a novel hybrid model is presented in which the usual pre-hydrodynamic and viscous relativistic fluid dynamic (vRFD) stages are replaced by a…
We propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces, using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and…
Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. Here we develop a workflow…
An anisotropic random barrier model is presented, in which the transition probabilities in different directions have different probability density functions. At low temperatures, the anisotropic long--time diffusion coefficients, obtained…
We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier functions, called Wannier centers, to each chemical bond and…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
Fluid-dynamical equations of motion can be derived from the Boltzmann equation in terms of an expansion around a single-particle distribution function which is in local thermodynamical equilibrium, i.e., isotropic in momentum space in the…
The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…
We translate the problem of calculating the entropy of a set of binary configurations/signals into a sequence of supervised classification tasks. Subsequently, one can use virtually any machine learning classification algorithm for…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
Centrality and system geometry dependence of azimuthal anisotropy of charged hadrons measured in terms of the elliptic flow parameter are investigated using Au+Au event samples at incident beam energy $20$A GeV and $40$A GeV generated by…
Critical heat flux is a key quantity in boiling system modeling due to its impact on heat transfer and component temperature and performance. This study investigates the development and validation of an uncertainty-aware hybrid modeling…
We investigate the phase diagram of a two-component associating fluid mixture in the presence of selectively adsorbing substrates. The mixture is characterized by a bulk phase diagram which displays peculiar features such as closed loops of…
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,…