Related papers: Some Relationships for the Inter-Atomic Potential …
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
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…
We propose a novel method for the determination of the effective interaction potential between the amino acids of a protein. The strategy is based on the combination of a new optimization procedure and a geometrical argument, which also…
In simulations, particles are traditionally treated as rigid platforms with variable sizes, shapes and interaction parameters. While this representation is applicable for rigid core platforms, particles consisting of soft platforms (e.g.…
Crystalline materials have atomic-scale fluctuations in their chemical composition that modulate various mesoscale properties. Establishing chemistry-microstructure relationships in such materials requires proper characterization of these…
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…
The van der Waals potential of two atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is studied. Starting from a polarizable atom placed within a given geometry, its interaction with a…
Soft materials, such as colloidal suspensions, polymer solutions, and biological systems, are typically multicomponent mixtures of macromolecules and simpler components (e.g., microions, monomers, solvent) that can assemble into complex…
The possibility of deriving the contact potentials between amino acids from their frequencies of occurence in proteins is discussed in evolutionary terms. This approach allows the use of traditional thermodynamics to describe such…
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
The general formalism of the multipolar expansion of electrostatic interactions is applied to the calculation the potential energy between an excited atom (without fine structure) and a ground state diatomic molecule at large separations.…
A polyatomic ideal gas with weak interaction between the translational and internal modes is considered. For the purpose of describing the behavior of such a gas, a Boltzmann equation is proposed in the form that the collision integral is a…
We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain $D=3$ ground-state energy of metallic hydrogen. We also present results describing the phase transitions for…
The isotropic and anisotropic coefficients $C^{l,m}_n$ of the long-range spherical expansion $\sim 1/R^n$ ($R$ -- the intermolecular distance) of the dispersion and inductions intermolecular energies are calculated using the first…
Numerical simulation is employed to study dynamical heterogeneities in model harmonic glasses whose atoms interact via three variants of the Lennard-Jones potential (monoatomic full Lennard-Jones, soft spheres, binary mixture).…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
We study the energy spectrum of atoms trapped in a vertical 1D optical lattice in close proximity to a reflective surface. We propose an effective model to describe the interaction between the atoms and the surface at any distance. Our…
A neural network is used to train, predict, and evaluate a model to calculate the energies of 3-dimensional systems composed of Ti and O atoms. Python classes are implemented to quantify atomic interactions through symmetry functions and to…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…