Related papers: Effective interaction potential for amorphous sili…

A well-known drawback of state-of-the-art machine-learning interatomic potentials is their poor ability to extrapolate beyond the training domain. For small-scale problems with tens to hundreds of atoms this can be solved by using active…

Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…

We study the fluid-mediated approach of a deformable axisymmetric object towards a rigid substrate, focusing on how its shape influences contact formation. For low approach velocities and large Stokes numbers, we show that sharper profiles…

We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…

The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…

We studied the van der Waals interactions of two finite, solid, cylindrical rods at arbitrary angle and position with respect to each other. An analytic interpolative formula for the interaction potential energy is constructed, based on…

We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactions between these nanostructures and a non metallic surface…

We report a new approach to simulate amorphous networks of covalently bonded materials that leads to excellent radial distribution functions and realistic atomic arrangements. We apply it to generate the first ab initio structures of…

We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of the spatial variation of the electronic…

We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…

This paper presents a computationally efficient method for the optimal design of silica aerogel porous material systems, balancing thermal insulation performance with mechanical stability under stress concentrations. The proposed approach…

A method for extending traditional plasma transport theories into the strong coupling regime is presented. Like traditional theories, this is based on a binary scattering approximation, but where physics associated with many body…

The number of published Machine Learning Interatomic Potentials (MLIPs) has increased significantly in recent years. These new data-driven potential energy approximations often lack the physics-based foundations that inform many…

We consider potential-based interactions between beams (or fibers) and shells (or membranes) using a coarse-grained approach with focus on van der Waals attraction and steric repulsion. The involved 6D integral over volumes of a beam and a…

In thermal glasses at temperatures sufficiently lower than the glass transition, the constituent particles are trapped in their cages for sufficiently long time such that their {\em time-averaged positions} can be determined before…

We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…

In this paper we show and discuss the use of a versatile interaction potential approach coupled with an immersed boundary method to simulate a variety of flows involving deformable bodies. In particular, we focus on two kinds of problems,…

Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…

This paper concerns the parameter estimation problem for the quadratic potential energy in interacting particle systems from continuous-time and single-trajectory data. Even though such dynamical systems are high-dimensional, we show that…

We use a set of Stackel potentials to obtain a local approximation for an effective third integral in axisymmetric systems. We present a study on the feasibility and effectiveness of this approach. We have applied it to three trial…