相关论文: Polarization forces in water deduced from single m…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there is no unique way to partition the total electron density into individual molecular contributions. The prevailing method to circumvent this…
Intermolecular and long-range interactions are central to phenomena as diverse as gene regulation, topological states of quantum materials, electrolyte transport in batteries, and the universal solvation properties of water. We present a…
The $Z$ boson in the process $pp \to ZH$ and the $W^+_{}$ and $W^-_{}$ in the process $pp \to W^{\pm}_{}H$ can be in polarised states. The polarisation density matrix of the $Z$ ($W$) boson contains the complete information about a state of…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
We report simulated infrared spectra of deuterated water and ice using Car-Parrinello molecular dynamics with maximally localized Wannier functions. Experimental features are accurately reproduced within the harmonic approximation. By…
The multipole expansion of the polarization interaction between a charged particle and an electrically charged particle has long been known to be asymptotic in nature, i.e. the multiple expansion diverges at any finite distance from the…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on…
We present a Ginzburg-Landau theory of inhomogeneous polyelectrolytes with a polar solvent. First, we take into account the molecular (solvation) interaction among the ions, the charged monomers, the uncharged monomers, and the solvent…
Water is necessary both for the evolution of life and its continuance. It possesses particular properties that cannot be found in other materials and that are required for life-giving processes. These properties are brought about by the…
Water is essential for almost every aspect of life on our planet and, unsurprisingly, its properties have been studied in great detail. However, disproportionately little remains known about the electrical properties of interfacial and…
We study multiple ionization in proton collisions with water, methane, and ammonia molecules using an independent-atom model. Previous work on total (net) capture and ionization cross sections is extended to treat the multiple ionization…
Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered by desolvation barriers. For such transitions, it is thus important to characterize and understand the interplay between…
The polarization observables in the elastic scattering of polarized deuterons on a polarized hydrogen target, with measurement of the recoil proton polarization, are considered. The observables are calculated in the one-neutron exchange…
The interplay between intra-molecular H-O covalent bond contraction, due to molecular under-coordination, and inter-molecular O:H expansion, due to inter-electron pair Coulomb repulsion, has been shown to be the source of the anomalous…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
Regulation to a well-defined target state is a fundamental requirement for achieving reliable functionality in living systems and maintaining specific non-equilibrium states. The control of certain properties and functionalities of systems…
This article gives an overview of recent theoretical and experimental findings concerning the hydrodynamic interaction between liquid-embedded particles in various confined geometries. A simple unifying description emerges, which accounts…
A sequential of concepts developed in last decade has enabled a resolution to multiple anomalies of water ice and its low-dimensionality, particularly. Developed concepts include the coupled hydrogen bond oscillator pair, segmental specific…