相关论文: Density anomaly in water-alcohol mixtures: minimum…
The work is devoted to the investigation of nontrivial behavior of dilute water-alcohol solutions. The temperature and concentration dependencies of the contraction for aqueous solutions of ethanol and methanol are analyzed. The existence…
Liquid water has anomalous liquid properties, such as its density maximum at 4\degree C. An attempt at theoretical explanation proposes a liquid-liquid phase transition line in the supercooled liquid state, with coexisting low-density (LDL)…
We investigate the relation between thermodynamic and dynamic properties of an associating lattice gas (ALG) model. The ALG combines a three dimensional lattice gas with particles interacting through a soft core potential and orientational…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
Recent experiments demonstrate how a soluble body placed in a fluid spontaneously forms a dissolution pinnacle -- a slender, upward pointing shape that resembles naturally occurring karst pinnacles found in stone forests. This unique shape…
Using collision driven molecular dynamics a system of spherical particles interacting through an effective two length scales potential is studied. The potential can be tuned by means of a single parameter, $\lambda$, from a ramp…
A binary fluid mixture of non-additive hard spheres characterized by a size ratio $\gamma=\sigma_2/\sigma_1<1$ and a non-additivity parameter $\Delta=2\sigma_{12}/(\sigma_1+\sigma_2)-1$ is considered in infinitely many dimensions. From the…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
Dynamical quantities such as the diffusion coefficient and relaxation times for some glass-formers may depend on density and temperature through a specific combination, rather than independently, allowing the representation of data over…
The change of the structure of concentrated colloidal suspensions upon addition of non-adsorbing polymer is studied within a two-component, Ornstein-Zernicke based liquid state approach. The polymers' conformational degrees of freedom are…
We use Molecular Dynamics simulations to study how the nanopore and the fluid structures affects the dynamic, thermodynamic and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential…
We investigate the origin of the density depletion and enhanced density fluctuations that occur in water in the vicinity of an extended hydrophobic solute. We argue that both phenomena are remnants of the critical drying surface phase…
Hypothesis: The structural details, viscosity trends and dynamic phenomena in t-butanol/water solutions are closely related on the molecular scales across the entire composition range. Utilizing the experimental small- and wide-angle x-ray…
Among the numerous anomalies of water, the acceleration of dynamics under pressure is particularly puzzling. Whereas the diffusivity anomaly observed in experiments has been reproduced in several computer studies, the parallel viscosity…
Counterion-mediated attractions between like-charged fluid membranes are long-ranged and non-pairwise additive at high temperatures. At zero temperature, however, they are pairwise additive and decay exponentially with the membrane…
We report a significant enhancement of superconducting transition temperature ($\textit{T}_\textrm{c}$) of transition metal dichalcogenide (TMD) superconductor $\textrm{NbTe}_2$ from 0.56 K to 2.8 K. Detailed x-ray structure analysis…
We study fluid structure and water-like anomalies of a system constituted by dimeric particles interacting via a purely repulsive core-softened potential by means of integral equation theories. In our model, dimers interact through a…
We theoretically investigate the pattern formation observed when a fluid flows over a solid substrate that can dissolve or melt. We use a turbulent mixing description that includes the effect of the bed roughness. We show that the…
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…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…