相关论文: Physical origin underlying the entropy loss upon h…
Antagonistic salts are composed of hydrophilic and hydrophobic ions. In a mixture solvent (water-oil) such ion pairs are preferentially attracted to water or oil, giving rise to a coupling between the charge density and the composition.…
The emergence of spatially variable local dynamics, or dynamic heterogeneity, is common in multicomponent polymer systems. Although often attributed to differences in the intrinsic dynamics of each component, the molecular origin of their…
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the X-ray absorption spectral signatures of water, whose structure is computed via path-integral molecular dynamics with the MB-pol intermolecular…
The physical nature of a frequency shift of hydrogen valence vibrations in a water molecule due to its interaction with neighbor molecules has been studied. Electrostatic forces connected with the multipole moments of molecules are supposed…
In order to provide a formally correct thermodynamical description of inhomogeneous fluids valid on all length scales down to the classical limit we postulate that all extensive quantities have locally extensive analogues. We derive local…
In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the…
A dielectric drop suspended in conducting liquid and subjected to an uniform electric field deforms into an ellipsoid whose major axis is either perpendicular or tilted (due to Quincke rotation effect) relative to the applied field. We…
Biological environments at micrometer scales and below are often crowded, and experience incessant stochastic thermal fluctuations. The presence of membranes/pores, and multiple biological entities in a constricted space can make the…
We use molecular simulations to demonstrate the connection between transverse water-water correlations and wetting phenomena for a range of hydrophobic to hydrophilic solid surfaces.Near superhydrophobic surfaces, the correlations are long…
The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining…
There is growing evidence that slow dynamics and dynamic heterogeneity possess structural signatures in glass-forming liquids. However, even in the weakly frustrated glass-forming liquids, whether or not the dynamic heterogeneity has a…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
Biological processes like the sequestration of Superoxide Dismutase 1 (SOD1) into biomolecular condensates such as FUS and stress granules are essential to understanding disease mechanisms, including amyotrophic lateral sclerosis (ALS). Our…
The principle of entropy increase is not only the basis of statistical mechanics, but also closely related to the irreversibility of time, the origin of life, chaos and turbulence. In this paper, we first discuss the dynamic system…
Water in contact with mineral interfaces is important for a variety of different processes. Here, we present a combined theoretical-experimental study which provides a quantitative, molecular-level understanding of the ubiquitous and…
Entanglement entropy is crucial for understanding the link between quantum mechanics and information theory. This thesis investigates how energy fluctuations and acceleration affect entanglement entropy through three key scenarios. First,…
Hyperconjugation is a basic conception of chemistry. Its straightforward effect is exhibited by the spatial delocalization characteristics of the electron density distributions or wavefunctions. Such effects on the electron wavefunctions of…
We explore a possible origin for the puzzling anti-correlation between the formation epoch of galactic dark-matter haloes and their environment density. This correlation has been revealed from cosmological N-body simulations and is in…
I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…
Ethanol-water mixtures are a classic example of thermodynamic non-ideality, yet the structural origin of their pronounced anomalies, such as volume contraction and a large negative excess entropy, has remained a long-standing puzzle. Here,…