Related papers: Nonergodicity parameters for a molecular liquid: A…
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…
The theory relevant to the study of matter in equilibrium with the radiation field is thermal quantum electrodynamics (TQED). We present a formulation of the theory, suitable for non relativistic fluids, based on a joint functional integral…
A high order morphing continuum theory (MCT) is introduced to model highly compressible turbulence. The theory is formulated under the rigorous framework of rational continuum mechanics. A set of linear constitutive equations and balance…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
The mode coupling theory (MCT) of glasses, while offering an incomplete description of glass transition physics, represents the only established route to first-principles prediction of rheological behavior in nonergodic materials such as…
We report molecular-dynamics simulation results performed for a model of molecular liquid orthoterphenyl in supercooled states, which we then compare with both experimental data and mode-coupling-theory (MCT) predictions, aiming at a better…
We show that multichannel quantum defect theory (MQDT) can be applied successfully as an efficient computational method for cold molecular collisions in Li+NH, which has a deep and strongly anisotropic interaction potential. In this…
The lack of clarity of various mode-coupling theory (MCT) approximations, even in equilibrium,makes it hard to understand the relation between various MCT approaches for sheared steady states as well as their regime of validity. Here we try…
Molecular Dynamics (MD) computer simulations of a polydisperse soft-sphere model under shear are presented. Starting point for these simulations are deeply supercooled samples far below the critical temperature, $T_c$, of mode coupling…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
An experimental proposal to test the existence of a liquid-liquid critical point in water, based on high pressure calorimetric measurements, is presented on this paper. Considering the existence of an intramolecular correlation in the water…
The multivariable theory of nucleation [N. V. Alekseechkin, J. Chem. Phys. 124, 124512 (2006)] is applied to the droplet nucleation in a supersaturated single-component vapor; the droplet volume V, temperature T, and volume change rate…
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…
We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean Spherical…
We consider a quantum point contact between two Luttinger liquids coupled to a mechanical system (oscillator). For non-vanishing bias, we find an effective oscillator temperature that depends on the Luttinger parameter. A generalized…
Molecular dynamics (MD) simulations involving reactive potentials can be used to model material failure. The empirical potentials which are used in such simulations are able to adapt to the atomic environment, at the expense of a…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
Quantum criticality provides a means to understand the apparent non-Fermi liquid phenomena in correlated electron systems. How to properly describe quantum critical points in electronic systems has however been poorly understood. The issues…
We have studied the breakup and subsequent fluid flow in very thin films of partially wetting liquid on solid substrates, using molecular dynamics simulations. The liquid is made of short chain molecules interacting with Lennard-Jones…