Related papers: Local and Global Expansivity in Water
The correlation theory of the thermal hydrodynamic fluctuations of liquids with internal spin within a spherical cavity is developed. For the hydrodynamic fields of such a liquid, linearized equations with random thermal sources are used.…
Polymers contain functional groups that participate in hydrogen bond (H-bond) with water molecules, establishing a robust H-bond network that influences bulk properties. This study utilized molecular dynamics (MD) simulations to examine the…
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…
We view a complex liquid as a network of bonds connecting each particle to its nearest neighbors; the dynamics of this network is a chain of discrete events signaling particles rearrangements. Within this picture, we studied a…
We study a highly supercooled two-dimensional fluid mixture via molecular dynamics simulation. We follow bond breakage events among particle pairs, which occur on the scale of the $\alpha$ relaxation time $\tau_{\alpha}$. Large scale…
Many systems, including polymers and molecular liquids, when adequately cooled and/or compressed, solidify into a disordered solid, i.e., a glass. The~transition is not abrupt, featuring progressive decrease of the microscopic mobility and…
Dimensions and molecular structure play pivotal roles in the principle of heat conduction. The dimensional characteristics of solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations…
A thermodynamic measure of the fragility of liquids has recently (Ito et al ref.1) been defined in terms of the temperature dependence of the excess entropy of liquid over crystal, scaled by the excess entropy at the glass transition…
Collective motion over increasing length scales is a signature of the vitrification process of liquids. We demonstrate the emergence of distinct static and dynamic length scales probed near the free surface in fully equilibrated…
Water, a subject of human fascination for millennia, is likely the most studied substance on Earth, with an entire scientific field -- hydrodynamics -- dedicated to understanding water in motion. However, when water flows through…
We study theoretically and numerically a family of multi-point dynamic susceptibilities that quantify the strength and characteristic lengthscales of dynamic heterogeneities in glass-forming materials. We use general theoretical arguments…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
Diverse material classes exhibit practically identical behavior when made viscous upon cooling toward the glass transition, suggesting a common theoretical basis. The first-principles scaling laws that have been proposed to describe the…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
We connect the configurational entropy of a liquid to the geometrical properties of its local energy landscape, using a high-temperature expansion. It is proposed that correlations between local structures arises from their overlap and,…
Water is the liquid of life, thanks to its three-dimensional adaptive hydrogen (H)-bond network. Confinement of this network may lead to dramatic structural changes that influence chemical and physical transformations. Although confinement…
Skins of water and ice share the same attribute of supersolidity characterized by the identical H-O vibration frequency of 3450 cm-1. Molecular undercoordination and inter-electron-pair repulsion shortens the H-O bond and lengthen the O:H…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
Core-level spectra of liquids can be difficult to interpret due to the presence of a range of local environments. We present computational methods for investigating core-level spectra based on the idea that both local structural parameters…
For a deeply supercooled liquid just above its glass transition temperature, we present a simple thermodynamic model, where the deeply supercooled liquid is assumed to be a mixture of solid-like and liquid-like micro regions. The mole…