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We have proposed an efficient parameterization method for a recent variant of the Gay-Berne potential for dissimilar and biaxial particles and demonstrated it for a set of small organic molecules. Compared to the previously proposed…
Expressions for intermolecular forces and torques, derived from pair potentials between rigid non-spherical units, are presented. The aim is to give compact and clear expressions, which are easily generalised, and which minimise the risk of…
Using results from colloid science we derive interaction potentials for computer simulations of mixtures of soft or hard ellipsoids of arbitrary shape and size. Our results are in many respects reminicent of potentials of the Gay-Berne type…
The structural properties of fluids whose molecules interact via potentials with a hard-core plus n piece-wise constant sections of different widths and heights are derived using a (semi-analytical) rational-function approximation method.…
A potential between mesons is extracted from 4-point functions within lattice gauge theory taking 2+1 dimensional QED as an example. This theory possesses confinement and dynamical fermions. The resulting meson-meson potential has a…
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different approaches are presented. In the first, the dynamics and…
This work presents an elegant formalism to model the evolution of the full two rigid body problem. The equations of motion, given in a Cartesian coordinate system, are expressed in terms of spherical harmonics and Wigner D-matrices. The…
We derive exact expressions for the scalar and electromagnetic self-forces and self-torques acting on arbitrary static extended bodies in arbitrary static spacetimes with any number of dimensions. Non-perturbatively, our results are…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
The dynamics of anisotropic particles are dictated by forces and torques that can be challenging to mathematically represent in computer simulations. Several data-driven approaches have been developed to approximate these interactions, but…
This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expansion in terms of monomer, dimer, and trimer terms. The…
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…
Interacting-Particle Reaction Dynamics (iPRD) simulates the spatiotemporal evolution of particles that experience interaction forces and can react with one another. The combination of interaction forces and reactions enable a wide range of…
In this paper, we introduce a new classical fractional particle model incorporating fractional first derivatives. This model represents a natural extension of the standard classical particle with kinetic energy being quadratic in fractional…
Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
The structural and thermodynamic properties of fluids whose molecules interact via potentials with a hard-core plus a square well, a square shoulder, and a second square well, are considered. Those properties are derived by using a…
By examining the structure in momentum and coordinate space of a two-body interaction spherically symmetric in its local coordinate, we demonstrate that it can be disentangled into two distinctive contributions. One of them is a…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…