Related papers: Expressions for forces and torques in molecular si…
A model for the pair distribution function of nonequilibrium hard-core fluids is proposed based on a model for the effect of velocity correlations on the structure. Good agreement is found with molecular dynamics simulations of granular…
A new computational framework for the simulation of turbulent flow through complex objects and along irregular boundaries is presented. This is motivated by the application of metal foams in compact heat-transfer devices, or as catalyst…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Understanding the dynamics of magnetic vortices has emerged as an important challenge regarding the recent development of spin-torque vortex oscillators. Either micromagnetic simulations or the analytical Thiele equation approach are…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
In this paper the exact analytical solution of the motion of a rigid body with arbitrary mass distribution is derived in the absence of forces or torques. The resulting expressions are cast into a form where the dependence of the motion on…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
The rovibrational kinetic energy for an arbitrary number of rigid molecules is computed. The result has the same general form as the kinetic energy in the molecular rovibrational Hamiltonian, although certain quantities are augmented to…
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…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
The generalized transport equations for a consistent description of kinetic and hydrodynamic processes in dense gases and liquids are considered. The inner structure of the generalized transport kernels for these equations is established.…
The MolMod database is presented, which is openly accessible at http://molmod.boltzmann-zuse.de/ and contains presently intermolecular force fields for over 150 pure fluids. It was developed and is maintained by the Boltzmann-Zuse Society…
Based on the generalized non-Markovian equations obtained earlier for a nonequilibrium one-particle distribution function and potential part of the averaged enthalpy density [Markiv B.B., Omelyan I.P, Tokarchuk M.V., Condens. Matter Phys.,…
Here I introduce the model in an attempt to describe the underlying reasons of attraction and repulsion forces between two physical bodies. Both electrical and gravitational forces are considered. Results are based on the technique…
A method for the discrete particle simulation of of almost rigid, sharply edged frictional particles, such as railway ballast is proposed. In difference to Molecular Dynamics algorithms, the method does not require knowledge about the…
We exploit fluctuational electrodynamics to present trace expressions for the torque experienced by arbitrary objects in a passive, non-absorbing, rotationally invariant background environment. Specializing to a single object, this…
We derive a mathematical model for the motion of several insulating rigid bodies through an electrically conducting fluid. Starting from a universal model describing this phenomenon in generality, we elaborate (simplifying) physical…
The goal of this paper is to describe the various kinetic equations which arise from scaling limits of interacting particle systems. We provide a formalism which allows us to determine the kinetic equation for a given interaction potential…
We derive a general closed expression for the local pressure exerted onto the corrugated walls of a channel confining a fluid medium. When the fluid medium is at equilibrium the local pressure is a functional of the shape of the walls. It…
Both classical and quantum electrodynamics predict the existence of dipole-dipole long-range electrodynamic intermolecular forces; however, these have never been hitherto experimentally observed. The discovery of completely new and…