相关论文: Core-softened water-alcohol mixtures: the solute-s…
We present results of molecular dynamics simulations of strong, flexible polyelectrolyte chains in solution with added salt. The effect of added salt on the polyelectrolyte chain structure is fully treated for the first time as a function…
This work investigates the link between residual entropy and viscosity based on wide-ranging, highly accurate experimental and simulation data. This link was originally postulated by Rosenfeld in 1977, and it is shown that this scaling…
Supported metal in the form of single atoms, clusters, and particles can individually or jointly affect the activity of supported heterogeneous catalysts. While the individual contribution of supported metal to the overall activity of…
We explore the effects of composition and temperature on the apparent molar volumes of species of water-methanol mixtures. Isothermal-isobaric molecular dynamics simulations are used with this purpose. Several combinations of models for…
In the present article we carry out a molecular dynamics study of the core-softened system and show that the existence of the water-like anomalies in this system depends on the trajectory in $P-\rho-T$ space along which the behavior of the…
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…
Intermolecular interactions are pivotal for aggregation, solvation, and crystallization. We demonstrate that the collective strong coupling of several molecules to a single optical mode results in notable changes in the molecular…
By using event-driven molecular dynamics simulation, we investigate effects of varying the area fraction of the smaller component on structure, compressibility factor and dynamics of the highly size-asymmetric binary hard-disk liquids. We…
Using molecular dynamics simulations we investigate the structure of a system of particles interacting through a continuous core-softened interparticle potential. We found for the translational order parameter, t, a local maximum at a…
We investigate the conformation, position, and dynamics of core-shell nanoparticles (CSNPs) composed of a silica core encapsulated in a cross-linked poly-N-isopropylacrylamide shell at a water-oil interface for a systematic range of core…
We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the density and in the…
The system of polymers in solvent mixtures is a widely-used model to represent biomolecular condensates in intracellular environments. Here, we apply a variational theory to control the center-of-mass of two polymers and perform the first…
The current computational study investigates the changes in solvation dynamics of water when introducing hydrophobic side chains to the molecular probe N-methyl-6-oxyquinolinium betaine. High precision transient fluorescence and absorption…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
The random disorder can drastically change the melting scenario of two-dimensional systems and has to be taken into account in the interpretation of the experimental results. We present the results of the molecular dynamics simulations of…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
The evaporation of multi-component droplets is relevant to various applications but challenging to study due to the complex physicochemical dynamics. Recently, Li (2018) reported evaporation-triggered segregation in 1,2-hexanediol-water…
Effects of chain length compatibility and molecular ratio on the two-dimensional crystallization of a binary mixed surfactant system with non-identical molecular size and its consequence on retardation to water evaporation are described via…
The interaction between water and ions within droplets plays a key role in the chemical reactivity of atmospheric and man-made aerosols. Here we report direct computational evidence that in supercooled aqueous nanodroplets a lower density…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…