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Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
A three-body potential function can account for interactions among triples of particles which are uncaptured by pairwise interaction functions such as Coulombic or Lennard-Jones potentials. Likewise, a multibody potential of order $n$ can…
Understanding the complex behavior of molecular systems is fundamental to fields such as physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial tools for studying atomic-level dynamics. This work focuses on…
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…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
In this paper we introduce a family of rational approximations of the reciprocal of a $\phi$-function involved in the explicit solutions of certain linear differential equations, as well as in integration schemes evolving on manifolds. The…
Directly interacting particles are considered in the multitime formalism of predictive relativistic mechanics. When the equations of motion leave a phase-space volume invariant, it turns out that the phase average of any first integral,…
Particles moving in oscillating potential with broken mirror symmetry are considered. We calculate their energetic efficiency, when acting as molecular motors carrying a load against external force. It is shown that interaction between…
We derive a general expression for the multipole expansion of the electro-magnetic interaction in relativistic heavy-ion collisions, which can be employed in higher-order dynamical calculations of Coulomb excitation. The interaction has…
There exist methods for determining effective conservative interactions in coarse grained particle based mesoscopic simulations. The resulting models can be used to capture thermal equilibrium behavior, but in the model system we study do…
Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently in [Plattner et al, J. Chem. Phys. 135, 134111 (2011)] a method was proposed to implement infinite…
We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD)…
Any treatment of magnetic interactions between atoms, molecules and optical media must start at the form of the interaction energy. This forms the base on which predictions about any number of magnetic atom-light properties stands --…
A large class of spatial models contains intractable normalizing functions, such as spatial lattice models, interaction spatial point processes, and social network models. Bayesian inference for such models is challenging since the…
The one-dimensional fractional derivative Maxwell model (e.g. Palade et al. Rheol. Acta 35, 265, 1996), of importance in modeling the linear viscoelastic response in the glass transition region, has been generalized in Palade et al. Int. J.…
The theory of self-consistent effective interactions in nuclei is extended for a system with a velocity dependent mean potential. By means of the field coupling method, we present a general prescription to derive effective interactions…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
In this paper, a fast multipole method (FMM) is proposed for 3-D Laplace equation in layered media. The potential due to charges embedded in layered media is decomposed into a free space component and four types of reaction field…
A modification of the Gay-Berne potential is proposed which is about 10% to 20% more speed efficient (that is, the original potential runs 15% to 25% slower, depending on architecture) and statistically more accurate in reproducing the…
Realistic fluid-solid interaction potentials are essential in description of confined fluids especially in the case of geometric heterogeneous surfaces. Correlated random field is considered as a model of random surface with high geometric…