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Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise simulations. In settings involving many simulations, machine…
A framework for premetric p-form electrodynamics is proposed. Independently of particular constitutive relations, the corresponding Maxwell equations are derived as a special case of stress theory in geometric continuum mechanics.…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
This paper deals with the complex problem of how to simulate multiparticle contacts. The collision process is responsible for the transfer and dissipation of energy in granular media. A novel model of the interaction force between particles…
When two macromolecules come very near in a fluid, the surrounding molecules, having finite volume, are less likely to get in between. This leads to a pressure difference manifesting as an entropic attraction, called depletion force. Here…
Several physical systems in condensed matter have been modeled approximating their constituent particles as hard objects. The hard spheres model has been indeed one of the cornerstones of the computational and theoretical description in…
Motivated by the motion of biopolymers and membranes in solution, this article presents a formulation of the equations of motion for curves and surfaces in a viscous fluid. We focus on geometrical aspects and simple variational methods for…
We give analytic expressions for the gravitational inner spherical multipole moments, q_{lm} with l <= 5, for 11 elementary solid shapes. These moments, in conjunction with their known rotational and translational properties, can be used to…
The formation and evolution of nonlinear and turbulent dynamical structures in two-dimensional complex plasmas and fluids is explored by means of generalised (drift) fluid simulations. Recent numerical results on turbulence in dusty…
We exploit fluctuational electrodynamics to present trace expressions for the torque experienced by arbitrary objects in a passive, nonabsorbing, rotationally invariant background environment. We present trace expressions for equilibrium…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
A clear understanding of body force densities due to external electromagnetic fields is necessary to study flow and deformation of materials exposed to the fields. In this paper, we derive an expression for stress in continua with viscous…
We consider the effect of surface roughness on solid-solid contact in a Stokes flow. Various models for the roughness are considered, and a unified methodology is given to derive the corresponding asymptotics of the drag force. In this way,…
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…
Computational modelling has made many useful contributions to the field of optical tweezers. One aspect in which it can be applied is the simulation of the dynamics of particles in optical tweezers. This can be useful for systems with many…
Microscopic biological systems operate far from equilibrium, are subject to strong fluctuations, and are composed of many coupled components with interactions varying in nature and strength. Researchers are actively investigating the…
Optical tweezers and optical lattices are making it possible to control small particles by means of electromagnetic forces and torques. In this context, a method is presented in this work to calculate electromagnetic forces and torques for…
A generalized reciprocal theorem is formulated for the motion and hydrodynamic force moments of an active particle in an arbitrary background flow of a (weakly nonlinear) complex fluid. This formalism includes as special cases a number of…
In this paper we show results of numerical simulations for the turbulence in the interstellar medium. These results were obtained using a Riemann solver-free numerical scheme for high-Mach number hyperbolic equations. Here we especially…
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and…