相关论文: New interaction potentials for borate glasses with…
Experiments in the field of optomechanics do not yet fully exploit the photon polarization degree of freedom. Here experimental results for an optomechanical interaction in a polarization nondegenerate system are presented and schemes are…
We report an approach to obtain effective pair potentials which describe the structure of two-dimensional systems of active Brownian particles. The pair potential is found by an inverse method, which matches the radial distribution function…
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…
We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…
Using an effective potential method, a replica formulism is set up for describing supercooled liquids near their glass transition. The resulting potential is equivalent to that for an Ising spin glass in a magnetic field. Results taken from…
Integrated optical devices able to control light matter interactions on the nanoscale have attracted the attention of the scientific community in recent years. However, most of these devices are based on silicon waveguides, limiting their…
We have obtained accurate ab initio quartet potentials for the diatomic metastable triplet helium + alkali-metal (Li, Na, K, Rb) systems, using all-electron restricted open-shell coupled cluster singles and doubles with noniterative triples…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
Topological constraint theory has enabled the successful prediction of glass properties over a wide range of compositions. In this study, a topological constraint model is constructed for alkaline earth vanadate glasses based on…
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of a series of chloroaluminate melts. A particular emphasis…
The glass-forming ability (GFA) of alloys, colloidal dispersions, and other particulate materials, as measured by the critical cooling rate $R_c$, can span more than ten orders of magnitude. Even after numerous previous studies, the…
Interatomic potentials are key to uncovering microscopic structure-property relationships, essential for multiscale simulations and high-throughput experiments. For metallic glasses, their disordered atomic structure makes the development…
We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…
We explore progress in understanding the behaviour of cation conducting glasses, within the context of an evolving ''dynamic structure model'' (DSM). This behaviour includes: in single cation glasses a strong dependence of ion mobility on…
Polaritons in two-dimensional (2D) materials provide unique opportunities for controlling light at nanoscales. Tailoring these polaritons via gradient polaritonic surfaces with space-variant response can enable versatile light-matter…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
An atomistic structural model for melt-quenched B$_2$O$_3$ glass has eluded the simulation community so far. The difficulty lies in the abundance of the six-membered boroxol rings - an intermediate-range order motif suggested through Raman…
We demonstrate strong light-matter interaction for a layer of templated merocyanine molecules in a planar microcavity. Using a single layer of graphene nanoribbons as a templating layer, we obtain an aligned layer of aggregated molecules.…
Successful computer studies of glass-forming materials need to overcome both the natural tendency to structural ordering and the dramatic increase of relaxation times at low temperatures. We present a comprehensive analysis of eleven…
The microscopic structure of several amorphous substances often reveals complex patterns such as medium- or long-range order, spatial heterogeneity, and even local polycrystallinity. To capture all these features, models usually incorporate…