相关论文: New interaction potentials for borate glasses with…
Recent advances in the physics of resonant optical metasurfaces allowed to realize the so-called maximum chirality of planar structures by engineering their geometric parameters. Here we employ bilayer membrane metasurfaces with a square…
We consider unsupervised learning methods for characterizing the disordered microscopic structure of supercooled liquids and glasses. Specifically, we perform dimensionality reduction of smooth structural descriptors that describe radial…
The propagation of solitons in dipolar BEC in a trap potential with a barrier potential is investigated. The regimes of soliton transmission, reflection and splitting as a function of the ratio between the local and dipolar nonlocal…
A complex rare-earth rich aluminoborosilicate glass has been proved to be a good candidate for the immobilization of new high level radioactive wastes. A simplified seven-oxides composition of this glass was selected for this study. In this…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
Following a fairly comprehensive study on popular interaction potentials of water (Pusztai et al., J. Chem. Phys., 2008, 129, 184103), here two more recent polarizable potential sets, SWM4-DP (Lamoureux et al., Chem. Phys. Lett., 2006, 418,…
In recent years, enhanced light-matter interactions through a plethora of dipole-type polaritonic excitations have been observed in two-dimensional (2D) layered materials. In graphene, electrically tunable and highly confined…
The nature of electron correlations in bilayer graphene has been investigated. An analytic expression for the radial distribution function is derived for an ideal electron gas and the corresponding static structure factor is evaluated. We…
The local structural environment and the spatial distribution of iron and aluminum ions in sodosilicate glasses with composition NaFexAl1-xSi2O6 (x = 1, 0.8, 0.5 and 0) is studied by high-resolution neutron diffraction combined with…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
On the basis of long simulations of a binary mixture of soft spheres just below the glass transition, we make an exploratory study of the activated processes that contribute to the dynamics. We concentrate on statistical measures of the…
We explore several potential issues that have been raised over the years regarding the "entropic droplet" scenario of activated transport in liquids, due to Wolynes and coworkers, with the aim of clarifying the status of various…
This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to…
Learning to interact with the environment not only empowers the agent with manipulation capability but also generates information to facilitate building of action understanding and imitation capabilities. This seems to be a strategy adopted…
While experiments and simulations have provided a rich picture of the dynamic heterogeneity in glasses at constant temperature or under steady shear, the dynamics of glasses under oscillatory shear remain comparatively less explored. Recent…
In this paper we develop a theory to calculate the solvent mediated interaction potential between solute particles dispersed in a solvent. The potential is a functional of the instantaneous distribution of solute particles and is expressed…
Using molecular dynamics simulation with an angle-dependent Lennard-Jones potential, we study orientational glass with quadrupolar symmetry in mixtures of elliptic particles and circular impurities in two dimensions. With a mild aspect…
We explore the potential energy surfaces for NH molecules interacting with alkali-metal and alkaline-earth atoms using highly correlated ab-initio electronic structure calculations. The surfaces for interaction with alkali-metal atoms have…
Despite the extensive usage of oxide glasses for a few millennia, the composition-property relationships in these materials still remain poorly understood. While empirical and physics-based models have been used to predict properties, these…
Optical potentials have been a versatile tool for the study of atomic motions and many-body interactions in cold atoms. Recently, optical subwavelength single barriers were proposed to enhance the atomic interaction energy scale, which is…