相关论文: Chemical Partitioning at Crystalline Defects in Pt…
We study numerical methods for dissipative particle dynamics (DPD), which is a system of stochastic differential equations and a popular stochastic momentum-conserving thermostat for simulating complex hydrodynamic behavior at mesoscales.…
Wide proliferation of low temperature hydrogen fuel cell systems, a key part of the hydrogen economy, is hindered by degradation of the platinum cathode catalyst. Here, we provide a device level assessment of the molecular scale catalyst…
Catalysis, particularly heterogeneous catalysis, is crucial in the chemical industry and energy storage. Approximately 80% of all chemical products produced by heterogeneous catalysis are produced by solid catalysts, which are essential for…
Tau-leaping is a family of algorithms for the approximate simulation of the discrete state continuous time Markov chains. Motivation for the development of such methods can be found, for instance, in the fields of chemical kinetics and…
In this paper we propose a new stable and accurate approximation technique which is extremely effective for interpolating large scattered data sets. The Partition of Unity (PU) method is performed considering Radial Basis Functions (RBFs)…
All-solid-state batteries hold great promise for electric vehicle applications due to their enhanced safety and higher energy density. However, further performance optimization requires a deeper understanding of their degradation…
The large-scale practical application of fuel cells in hydrogen economy is possible only with a dramatic reduction of the cost coupled with a significant improvement of the electrocatalytic properties of the electrodes. This goal can be…
Dissipation engineering is a powerful framework for quantum state preparation and autonomous error correction in few-qubit systems. In this work, we examine the scalability of this approach and give three criteria which any dissipative…
Defects trap photocarriers and hinder solar water splitting. The nanoscale photocarrier transport, trapping, and recombination mechanisms are usually inferred from ensemble-averaged measurements and remain elusive. Because an individual…
Plasmonic Au-Pt core-shell heterojunctions were prepared as nanoemitters at pre-structured porous SiO2/Si interfaces. Silicon templates were obtained by oscillatory photocurrent cycles in fluoride containing solutions. Local formation of…
Silica nanoparticles have emerged as key building blocks for advanced applications in electronics, catalysis, energy storage, biomedicine, and environmental science. In this review, we focus on recent developments in both the synthesis and…
We consider unsteady poroelasticity problem in fractured porous medium within the classical Barenblatt double-porosity model. For numerical solution of double-porosity poroelasticity problems we construct splitting schemes with respect to…
Ionic conductivity blocking at grain boundaries in polycrystalline electrolytes is one of the main obstacles that need to be overcome in order to improve the performance of solid state fuel cells and batteries. To this aim, harnessing the…
Atomistic calculations were carried out to investigate the mechanical properties of Pd crystals as a combined function of structural defects, hydrogen concentration and high temperature. These factors are found to individually induce…
We report the studies of ultrafast electron nanocrystallography on size-selected Au nanoparticles (2-20 nm) supported on a molecular interface. Reversible surface melting, melting, and recrystallization were investigated with dynamical…
Solid-state electrolytes, by enabling lithium metal anodes, may significantly increase the energy density of current lithium-ion batteries. However, similar to their liquid counterparts, these hard and stiff electrolytes can still be…
Grain boundaries (GBs) can be used as traps for solute atoms and defects, and the interaction between segregants and GBs is crucial for understanding the properties of nanocrystalline materials. In this study, we have systematically…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
Effective co-catalysts are of key importance for photocatalytic H2 generation from aqueous environments. An attractive co-catalyst candidate are AuPt (metastable) alloys due to the synergistic electronic and chemical interaction of the…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…