相关论文: Reactive interatomic potentials and their geometri…
Theories of self-organized active fluid surfaces have emerged as an important class of minimal models for the shape dynamics of biological membranes, cells and tissues. However, due to their inherent geometric nonlinearities and the absence…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We derive exact renormalization-group recursion relations for an Ising model, in the presence of external fields, with ferromagnetic nearest-neighbor interactions on Migdal-Kadanoff hierarchical lattices. We consider layered distributions…
Isotropic pair potentials that are bounded at the origin have been proposed from time to time as models of the effective interaction between macromolecules of interest in the chemical physics of soft matter. We present a thorough study of…
We investigate and provide optimal sets of reaction coordinates for mixed pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and three dimensions. These coordinates are non-redundant, i.e., they implicitly involve…
We investigate the possible binding configurations of pairs of C60 molecules when pushed against each other. Tersoff potential, which represents intramolecular interactions well, has been used to calculate potential energies. We begin…
Particles interacting with short-ranged potentials have attracted increasing interest, partly for their ability to model mesoscale systems such as colloids interacting via DNA or depletion. We consider the free energy landscape of such…
We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
We study the contact geometry of the connected components of the energy hypersurface, in the symmetric restricted 3-body problem on $\mathbb{S}^2$, for a specific type of motion of the primaries. In particular, we show that these components…
Relativistic mean-field theory with $\delta$ meson, nonlinear isoscalar self-interactions and isoscalar-isovector cross interaction terms with parametrizations obtained to reproduce Dirac-Brueckner-Hartree-Fock calculations for nuclear…
Theoretical work has shed light on the phase behavior of idealized mixtures of many components with random interactions. But typical mixtures interact through particular physical features, leading to a structured, non-random interaction…
We present a semi-anisotropic interfacial potential (SAIP) designed to classically describe the interaction between gold and two-dimensional (2D) carbon allotropes such as graphene, fullerenes, or hydrocarbon molecules. The potential is…
The length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use of machine learning algorithms to develop…
In this contribution we present some results of potential energy surfaces of actinide and transfermium nuclei from multi-dimensional constrained relativistic mean field (MDC-RMF) models. Recently we developed multi-dimensional constrained…
Scalar--tensor theories, with Einstein Hilbert and non-minimal interactions, $\sim M^2R/2 -\alpha\phi^2R/12 $, have graviton exchange induced contact interactions. These always pull the theory back into a formal Einstein frame in which…
We report a molecular dynamics simulation study of a model gel whose interaction potential is obtained by modifying the three body Stillinger-Weber model potential for silicon. The modification reduces the average coordination number, and…
One-dimensional systems of interacting atoms are an ideal laboratory to study the Kosterlitz-Thouless phase transition. In the renormalization group picture there is essentially a two-parameter phase diagram to explore. We first present how…
Geometric relativistc interactions in a new geometric unified theory are classified using the dynamic holonomy groups of the connection. Physical meaning may be given to these interactions if the frame excitations represent particles. These…
This chapter discusses theoretical framework and methods for developing knowledge-based potential functions essential for protein structure prediction, protein-protein interaction, and protein sequence design. We discuss in some details…