Related papers: Quasi-Chemical Theory and Implicit Solvent Models …
The quasi--equilibrium approximation is employed as a systematic tool for solving the problem of deriving constitutive equations from kinetic models of liquid--crystalline polymers. It is demonstrated how kinetic models of…
We extend the derivation of second-order relativistic viscous hydrodynamics to incorporate the effects of baryon current, a non-vanishing chemical potential, and a realistic equation of state. Starting from a microscopic quantum theory, we…
This Ph.D. thesis reports on progress in rigorously establishing hydrodynamic principles from the microscopic Hamiltonian dynamics of quantum many-body systems in a general, non-model-specific manner. Using the C*-algebra framework of…
We study the nonequilibrium dynamics of random spin chains that remain integrable (i.e., solvable via Bethe ansatz): because of correlations in the disorder, these systems escape localization and feature ballistically spreading…
We consider the coupling between the equations of motion of an inviscid compressible fluid in space with an objective Cattaneo-type extension for the heat flux. These equations are written in quasilinear form and we determine which of the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
We present an approach for the semiclassical treatment of open quantum systems. An expansion into localized states allows restriction of a simulation to a fraction of the environment that is located within a predefined vicinity of the…
The characteristic decomposition for GRMHD is not known in a form useful for current numerical simulations. This prevents us from using the most accurate known computational methods, such as full-wave Riemann solvers. In this paper, we…
Operational quantum stochastic thermodynamics is a recently proposed theory to study the thermodynamics of open systems based on the rigorous notion of a quantum stochastic process or quantum causal model. In there, a stochastic trajectory…
This work introduces novel numerical algorithms for computational quantum mechanics, grounded in a representation of the Laplace operator -- frequently used to model kinetic energy in quantum systems -- via the heat semigroup. The key…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
A Lie system is a non-autonomous system of ordinary differential equations describing the integral curves of a $t$-dependent vector field taking values in a finite-dimensional Lie algebra of vector fields. Lie systems have been generalised…
This review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. Firstly, the _inverse _temperature phenomenology of hydrophobic interactions,…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
We have developed a scaled parametric equation of state to describe and predict thermodynamic properties of supercooled water. The equation of state, built on the growing evidence that the critical point of supercooled liquid-liquid water…
We propose a mixed quantum-classical hydrodynamic framework to model short-time inertial effects in the non-adiabatic evolution of a quantum solute coupled to a classical polar solvent. Drawing upon the work of Burghardt and Bagchi [Chem.…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties…