Related papers: Connection between water's dynamical and structura…
Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
The fundamental aspects of spin-dependent transport processes and their interplay with temperature gradients, as given by the spin Seebeck coefficient, are still largely unexplored and a multitude of contributing factors must be considered.…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
The statistical nature of discrete fluid molecules with random thermal motion so far has not been considered in mainstream fluid mechanics based on Navier-Stokes equations, wherein fluids have been treated as a continuum breaking into many…
Using Newtonian and Brownian dynamics simulations, the structural and transport properties of hard and soft spheres have been studied. The soft spheres were modeled using inverse power potentials ($V\sim r^{-n}$, with $1/n$ the potential…
Glasses are solid materials whose constituent atoms are arranged in a disordered manner. The transition from a liquid to a glass remains one of the most poorly understood phenomena in condensed matter physics, and still no fully microscopic…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from…
Glycerol acts as a natural cryoprotectant by depressing the temperature of ice nucleation and slowing down the dynamics of water mixtures. In this work we characterize dynamics -- diffusion, viscosity, and hydrogen-bond dynamics -- as well…
Diffusivity, a measure for how rapidly a fluid self-mixes, shows an intimate, but seemingly fragmented, connection to thermodynamics. On one hand, the "configurational" contribution to entropy (related to the number of mechanically-stable…
The violation of Stokes--Einstein (SE) relation $D\sim (\eta/T)^{-1}$ between the shear viscosity $\eta$ and the translational diffusion constant $D$ at temperature $T$ is of great importance for characterizing anomalous dynamics of…
Thermodynamics serves as a universal means for studying physical systems from an energy perspective. In recent years, with the establishment of the field of stochastic and quantum thermodynamics, the ideas of thermodynamics have been…
A study of the transport coefficients of a system of elastic hard disks, based on the use of Helfand-Einstein expressions is reported. The self-diffusion, the viscosity, and the heat conductivity are examined with averaging techniques…
The breakdown of the Stokes-Einstein (SE) relation between diffusivity and viscosity at low temperatures is considered to be one of the hallmarks of glassy dynamics in liquids. Theoretical analyses relate this breakdown with the presence of…
Hydrodynamic transport coefficients may be evaluated from first principles in a weakly coupled scalar field theory at arbitrary temperature. In a theory with cubic and quartic interactions, the infinite class of diagrams which contribute to…
Breakdown of Stokes-Einstein relation in supercooled liquids is believed to be one of the hallmarks of glass transition. The phenomena is studied in depth over many years to understand the microscopic mechanism without much success.…
The anomalous behavior of liquid water is widely associated with a liquid-liquid phase transition between high- and low-density states in the supercooled regime. At the microscopic level, tetrahedral hydrogen-bond networks govern these…
We present a comprehensive computational study of the short-time transport properties of bidisperse neutral colloidal suspensions and the corresponding porous media. Our study covers bidisperse particle size ratios up to $4$, and total…
We investigate the dimensional dependence of dynamical fluctuations related to dynamic heterogeneity in supercooled liquid systems using kinetically constrained models. The $d$-dimensional spin-facilitated East model with embedded probe…