Related papers: Molecular Structuring and Percolation Transition i…
We study the diffusion of water in weakly-hydrated samples of the smectite clay Na-fluorohectorite. The quasi one-dimensional samples are dry compounds of nano-layered particles consisting of ~ 80 silicate platelets. Water diffuses into a…
The evolution of mesoscopic structure for cement-water mixtures turning into colloidal gels remains far from being understood. Recent neutron scattering investigations (Phys. Rev. Lett. 93, 255704 (2004); Phys. Rev. B. 72, 224208 (2005);…
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty mainly comes from a lack of accurate and efficient…
Per- and polyfluoroalkyl substances are a class of synthetic chemical compounds widely used as coatings to lower surface energies. Yet the microscopic mechanisms of their weak interaction with water and organic compounds remain poorly…
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…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
Surface effect of low-surface-tension contaminants accumulating at the evaporation surface can easily induce membrane wetting in the application of membrane distillation, especially in hypersaline scenarios. In this work, we propose a novel…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
We study both experimentally and theoretically the self-assembly of binary block copolymers in dilute solution, where self-assembly is triggered by changing the solvent from the common good solvent THF to the selective solvent water, and…
Helical liquids, formed by time-reversal pairs of interacting electrons in topological edge channels, provide a platform for stabilizing topological superconductivity upon introducing local and nonlocal pairings through the proximity…
We present a hydro-geomechanical model for subsurface methane hydrate systems. Our model considers kinetic hydrate phase change and non-isothermal, multi-phase, multi-component flow in elastically deforming soils. The model accounts for the…
In order to model ion transport across protocell membranes in Hadean hydrothermal vents, we consider both theoretically and experimentally the planar growth of a precipitate membrane formed at the interface between two parallel fluid…
Most properties of liquid water are determined by its hydrogen-bond network. Because forming an aqueous interface requires termination of this network, one might expect the molecular level properties of interfacial water to markedly differ…
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We present a multiscale physical…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
The layers of graphene oxide (GO) are found to be good for permeation of water but not for helium (Science 2012 335 (6067): 442-444) suggesting that the GO layers are dynamic in the formation of permeation route depending on the environment…
The molecular mechanism of the solvent motion that is required to instigate the protein structural relaxation above a critical hydration level or transition temperature has yet to be determined. In this work we use quasi-elastic neutron…
The oxidation of human sebum, a lipid mixture covering our skin, generates a range of volatile and semi-volatile carbonyl compounds that contribute largely to indoor air pollution in crowded environments. Kinetic models have been developed…
Studying the changed water dynamics in the hydration layers of biomolecules is an important step towards fuller understanding of their function and mechanisms, but has shown to be quite difficult. The measurement of the time-dependent…
Particles diffusing near interfaces face anisotropic resistance to motion due to hydrodynamic interactions. While this has been extensively studied near \textit{hard} interfaces since the works of Lorentz and Brenner, our understanding of…