相关论文: Physical origin underlying the entropy loss upon h…
Ab initio quantum chemistry reveals how the charge-antisymmetric antihydrogenic antiHH+ state, deriving from conventional positional antisymmetry of a 3-unit charge system, is hidden in the PEC (potential energy curve) of the molecular…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
We consider a dilute gas of inertial particles transported by the turbulent flow. Due to inertia the particles concentrate preferentially outside vortices. The pair-correlation function of the particles' concentration is known to obey at…
Formation of a defect face-centered cubic structure containing metal vacancies in Ni-H and Pd-H alloys was observed experimentally at high temperature annealing under high hydrogen pressure. Appearance of vacancies in the fcc structure of…
The lifetime of a hydrogen bond between water and dimethyl sulfoxide (DMSO) is found to be considerably longer than that between two water molecules in the neat water. This is counter-intuitive because the charge on the oxygen in DMSO is…
We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We tested four different models: SPC/E, TIP4P-Ew, TIP5P-Ew and…
We show that the entropy production in small open systems coupled to environments made of extended baths is predominantly caused by the displacement of the environment from equilibrium rather than, as often assumed, the mutual information…
Equations of state for hydrogen bonding fluids are typically described by two energy scales. A short range highly directional hydrogen bond energy scale, as well as a reference energy scale which accounts for dispersion and orientationally…
When an ensemble of particles interact hydrodynamically, they generically display large-scale transient structures such as swirls in sedimenting particles [1], or colloidal strings in sheared suspensions [2]. Understanding these…
Urea denatures proteins due to its strong tendency to dehydrate the first solvation shell via urea-residue preferential binding. However, even after extensive experimental and computational investigations, the influence of urea on the…
Fluctuation-induced forces, such as the Critical Casimir Effect (CCE), are fundamental mechanisms driving organization and self-assembly near second-order phase transitions. The existence of a comparable, universal force for systems…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemical processes, ranging from the anomalous diffusion in supercooled water to the transport of aqueous proton defects and the ordering of…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Aromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the $\pi$-hydrogen bond. In this work, we report ab initio path integral molecular dynamics simulations enhanced by machine-learning…
The stability conditions of a relativistic hydrodynamic theory can be derived directly from the requirement that the entropy should be maximised in equilibrium. Here we use a simple geometrical argument to prove that, if the hydrodynamic…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
We use a mesoscopic computer simulation method to study the interplay between hydrodynamic and Brownian fluctuations during steady-state sedimentation of hard sphere particles for Peclet numbers (Pe) ranging from 0.1 to 15. Even when the…
The effect of conformational fluctuations of modular macromolecules, such as enzymes, on their diffusion properties is addressed using a simple generic model of an asymmetric dumbbell made of two hydrodynamically coupled subunits. It is…
Based on our recent study on physical origin of hydrophobic effects, this is applied to investigate the dependence of hydrophobic interactions on the solute size. As two same hydrophobic solutes are dissolved into water, the hydration free…