Related papers: A Fresh Perspective on Water Dynamics in Aqueous S…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
A solute-blocking model is presented that provides a kinetic explanation of osmosis and ideal solution thermodynamics. It validates a diffusive model of osmosis that is distinct from the traditional convective flow model of osmosis. Osmotic…
Liquids in equilibrium exhibit two types of disorder, simple and complex. Typical simple disorder liquid are liquid nitrogen, or weakly polar liquids. Complex liquids concern those who can form long lived local assemblies, and cover a large…
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the growth and dissolution of ions at the crystal surface kink…
Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
All-atom molecular dynamics has been recently proven a useful tool for the study of supramolecular polymers. While the high resolution offered by the atomistic models may allow for deep comprehension of the assembled structure, obtaining a…
We introduce and study a new class of kinetic equations, which arise in the description of nonequilibrium macroscopic dynamics of soliton gases with elastic collisions between solitons. These equations represent nonlinear…
Thermal behaviors of hydroxypropyl cellulose dilute aqueous solutions with impurities of Group~I alkali metal ions (Li, Na, K, Rb and Cs chlorides) has been studied by means of static and dynamic light scattering measurements. From the…
By solving a simple kinetic equation, in the relaxation time approximation, and for a particular set of moments of the distribution function, we establish a set of equations which, on the one hand, capture exactly the dynamics of the…
Lie symmetry analysis is applied to study the nonlinear rotating shallow water equations. The 9-dimensional Lie algebra of point symmetries admitted by the model is found. It is shown that the rotating shallow water equations are related…
Although aqueous electrolytes are among the most important solutions, the molecular simulation of their intertwined properties of chemical potentials, solubility and activity coefficients has remained a challenging problem, and has…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
Because of their central importance in chemistry and biology, water molecules have been the subject of decades of intense spectroscopic investigations. Rotational spectroscopy of water vapor has yielded detailed information about the…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
We extend the conventional mode-coupling theory of supercooled liquids to systems under stationary shear flow. Starting from generalized fluctuating hydrodynamics, a nonlinear equation for the intermediate scattering function is…