相关论文: Decoupled Water Splitting: From Basic Science to A…
Some experiments have witnessed increasing decoupling of viscosity from the translational self-diffusion of supercooled water with decreasing temperature. While theory and computer simulation studies indicated the jump translation 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…
Water electrolysis is promising for industrial hydrogen production to achieve a sustainable and green hydrogen economy, but the high cost of the technology limits its market share. Developing efficient yet economic electrocatalysts is…
The Cahn-Hilliard-Navier-Stokes (CHNS) equations represent the fundamental building blocks of hydrodynamic phase-field models for multiphase fluid flow dynamics. Due to the coupling between the Navier-Stokes equation and the Cahn-Hilliard…
A general method of separating isotopes by centrifuging dissolved chemical compounds in a liquid solution is introduced. This technique can be applied to almost all elements and leads to large separation factors. The method has been…
This work investigates the use of dynamical decoupling to shield quantum discord from errors introduced by the environment. Specifically, a two-qubits system interacting with independent baths of bosons is considered. The initial conditions…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
Denoising generative models, such as diffusion and flow-based models, produce high-quality samples but require many denoising steps due to discretization error. Flow maps, which estimate the average velocity between timesteps, mitigate this…
One of the key choices for numerical models of geophysical fluids is how parametrisations of physical processes interact with the numerical methods that handle the resolved flow, known in the atmospheric community as the dynamical core. As…
Blood flow, dam or ship construction and numerous other problems in biomedical and general engineering involve incompressible flows interacting with elastic structures. Such interactions heavily influence the deformation and stress states…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
In this work, we propose multicontinuum splitting schemes for the wave equation with a high-contrast coefficient, extending our previous research on multiscale flow problems. The proposed approach consists of two main parts: decomposing the…
Hydrogen is considered an alternative source of energy to fossil fuels for the fulfilment of current energy demands. Photocatalysis initiates the hydrogen evolution reaction which is believed to be the greenest approach to produce hydrogen…
Nucleation and growth (N&G) - the emergence of a new phase within an initially homogeneous one - is one of the most important physical phenomena by which gas-liquid, liquid-liquid and solid-liquid phase separation takes place. Accordingly,…
A key factor in reducing the cost of green hydrogen production projects using water electrolysis systems is to minimize the degradation of the electrolyzer stacks, as this impacts the lifetime of the stacks and therefore the frequency of…
Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the role of water in the context of folding problems, we…
With molecular dynamics simulations of a fluid mixture of classical particles interacting with pair-wise additive Weeks-Chandler-Andersen potentials, we consider the time series of particle displacements and thereby determine distributions…
Bimetallic alloys have drawn extensive attentions in materials science due to their widespread applications in electronics, engineering and catalysis. A very fundamental question of alloy is its surface segregation phenomenon. Many recent…
We present a new methodology for decomposing flows with multiple transports that further extends the shifted proper orthogonal decomposition (sPOD). The sPOD tries to approximate transport-dominated flows by a sum of co-moving data fields.…
Accurate calculation of free energies and their derivatives is central to assessing the thermodynamic stability of molecular and particulate systems across length scales. Yet such quantities can be difficult to compute reliably in strongly…