Related papers: New optimization scheme to obtain interaction pote…

The primary target of this paper is to present novel compounds in view of their possible use as oxidizers in propulsion applications using molecular modeling calculations and supersonic flow simulations. Carbon-based heterocyclic compounds…

Many developments in science and engineering depend on tackling complex optimizations on large scales. The challenge motivates intense search for specific computing hardware that takes advantage from quantum features, nonlinear dynamics, or…

Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…

We review the approach to glasses based on the replica formalism. The replica approach presented here is a first principle's approach which aims at deriving the main glass properties from the microscopic Hamiltonian. In contrast to the old…

Polymer chains in colloid-polymer mixtures can be coarse-grained by replacing them with single soft particles interacting via effective polymer-polymer and polymer-colloid pair potentials. Here we describe in detail how Ornstein-Zernike…

Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…

The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…

This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…

Despite the critical importance of the elastic properties of modern materials, there is not a singular model that can predict the modulus to an accuracy needed for industrial glass design. To address this problem, we propose an approach to…

We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are…

Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the…

A glass is conventionally obtained by cooling a bulk supercooled liquid through its glass transition temperature. The discovery of ultrastable glasses prepared using physical vapor deposition, together with the recent multiplication of…

Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…

We develop coarse-grained force fields for poly (vinyl alcohol) and poly (acrylic acid) oligomers. In both cases, one monomer is mapped onto a coarse-grained bead. The new force fields are designed to match structural properties such as…

Despite broad interest in self-organizing systems, there are few quantitative, experimentally-applicable criteria for self-organization. The existing criteria all give counter-intuitive results for important cases. In this Letter, we…

We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation…

We extend the program potfit, which generates effective atomic interaction potentials from ab initio data, to electrostatic interactions and induced dipoles. The potential parametrization algorithm uses the Wolf direct, pairwise summation…

We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…

We present new multi-test Bayesian optimization models and algorithms for use in large scale material screening applications. Our screening problems are designed around two tests, one expensive and one cheap. This paper differs from other…

An opalic plasmonic sample, constituted by a hexagonal arrangement of metallized silica spheres, presents remarkable optical properties due to the mixing of periodic arrangement and singularities at the sphere touching points. It is…