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Dynamic bonding is an essential feature of many soft materials. Molecular simulations have proven to be a powerful tool for modeling bonding kinetics and thermodynamics in these materials, providing insights into their properties that…
We consider the problem of how to determine the force laws in an amorphous system of interacting particles. Given the positions of the centers of mass of the constituent particles we propose a new algorithm to determine the inter-particle…
Colloidal systems are often modelled as fluids of hard particles (possibly with an additional soft attraction, e.g. caused by polymers also contained in the suspension). in simulations of such systems, the virial theorem cannot be…
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…
This is a review addressed to undergraduate students of electrical engineering and physics careers, and our aim is to present a pedagogical integration of some knowledge acquired in electromagnetism and electromechanical energy conversion…
Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…
A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at…
The filtration of fluid in 2D porous medium is simulated by the molecular dynamics technique. The high concentration of fluid is created at the initial point in time and the number of fluid particles is investigated in all porous. The…
We present an accurate Lagrangian method based on vortex particles, level-sets, and immersed boundary methods, for animating the interplay between two fluids and rigid solids. We show that a vortex method is a good choice for simulating…
Dispersions of immiscible liquids, such as emulsions and polymer blends, are at the core of many industrial applications which makes the understanding of their properties (morphology, stability, etc.) of great interest. A wide range of…
We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The…
We introduce corrections to the Navier-Stokes equation arising from the transitions between molecular states and the injection of external energy. In the simplest application of the proposed post Navier-Stokes equation, we find a…
A soft ellipsoid contact potential model for a pair of biaxial ellipsoidal molecules is proposed which considers the configuration dependent energy anisotropy explicitly along with their geometrical aspects. We performed Molecular Dynamics…
Dynamics of the structured particles consisting of potentially interacting material points is considered in the framework of classical mechanics. Equations of interaction and motion of structured particles have been derived. The expression…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
Understanding microstructure in terms of closed-form expressions is an open challenge in nonequilibrium statistical physics. We propose a simple and generic method that combines particle-resolved simulations, deep neural networks and…
A method of random forcing with a constant power input for two-dimensional gyrokinetic turbulence simulations is developed for the study of stationary plasma turbulence. The property that the forcing term injects the energy at a constant…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
We introduce and test via molecular simulation a simple model for predicting the manner in which interparticle interactions and thermodynamic conditions impact the single-particle free-volume distributions of equilibrium fluids. The model…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…