相关论文: Decoupled Water Splitting: From Basic Science to A…
Spatially uniform electric fields have been used to induce instabilities in liquids and polymers, and to orient and deform ordered phases of block-copolymers. Here we discuss the demixing phase transition occurring in liquid mixtures when…
We use molecular dynamics simulations to study the exchange kinetics of water molecules at a model metal electrode surface -- exchange between water molecules in the bulk liquid and water molecules bound to the metal. This process is a rare…
Demixing of binary liquids is a ubiquitous transition, which is explained using a well-established thermodynamic formalism that requires equality of intensive thermodynamics parameters across the phase boundaries. Demixing transitions also…
Protecting quantum states from the decohering effects of the environment is of great importance for the development of quantum computation devices and quantum simulators. Here, we introduce a continuous dynamical decoupling protocol that…
Direct Z-scheme heterobilayers with enhanced redox potential are viewed as promising for solar-driven water splitting, arising from the synergy between intrinsic dipoles in Janus materials and interfacial electric fields across the layers.…
In this paper we consider dipole-mediated correlations between DNA and enzymes in the context of their water environment. Such correlations emerge from electric dipole-dipole interactions between aromatic ring structures in DNA and in…
Water dimer $(\text{H}_2\text{O})_2$ -- a vital component of the earth's atmosphere -- is an important prototypical hydrogen-bonded system. It provides direct insight into fundamental chemical and biochemical processes, e.g., proton…
Liquid water is not only of obvious importance but also extremely intriguing, displaying many anomalies that still challenge our understanding of such an a priori simple system. The same is true when looking at nanoconfined water: The…
For conventional smoothed particle hydrodynamics (SPH), obtaining the static solution of a problem is time-consuming. To address this drawback, we propose an efficient dynamic relaxation method by adding large artificial-viscosity-based…
The low conversion rate and efficiency always weaken the performance of thermochemical water-splitting reaction. Herein, we, for the first time, conducted the thermodynamic study of a hydrogen permeable membrane (HPM) in an isothermal…
Hypothesis: Immiscible liquids are commonly used to achieve unique functions in many applications, where the breakup of compound droplets in airflow is an important process. Due to the existence of the liquid-liquid interface, compound…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
The supercooled state of bulk water is largely hidden by unavoidable crystallization, which creates an experimentally inaccessible temperature regime - a 'no man's land'. We address this and circumvent the crystallization problem by…
Phase separation is a fairly common physical phenomenon with examples including the formation of water droplets from humid air (fog, rain), the separation of a crystalline structure from an isotropic material such as a liquid or even the…
Cellular energy production depends on electron transfer (ET) between proteins. In this theoretical study, we investigate the impact of structural and conformational variations on the electronic coupling between the redox proteins…
In wind- and solar-dominated energy systems it has been assumed that there are synergies between producing electricity and electrolytic hydrogen since electrolysis can use excess electricity that would otherwise be curtailed. However, it…
The interplay between phase separation and wetting of multicomponent mixtures is ubiquitous in nature and technology and recently gained significant attention across scientific disciplines, due to the discovery of biomolecular condensates.…
We review understanding of kinetics of fluid phase separation in various space dimensions. Morphological differences, percolating or disconnected, based on overall composition in a binary liquid or density in a vapor-liquid system, have…
ATP-hydrolysis is the basic energy source of many physiological processes, but there is a lack of knowledge regarding its biological role other than energy transfer and thermogenesis. Not all the energy released by ATP-hydrolysis could be…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…