Aqueous Solvation Dynamics at Metal Oxide Surfaces

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We examine the diffusion of methane in the metal organic frameworks M-2(dobdc) (M = Mg, Ni, Zn; dobdc(4-) = 2,5-diwddo-1,4-benzenedicarboxylate) as a function of methane loading through a combination of nuclear magnetic resonance and molecular dynamics sim ...

The thermal coarsening of titanate nanowires was investigated from room temperature to 1000 degrees C by AFM, SEM, XRD and Raman spectroscopy. Phase transformation kinetics and the external morphology were studied in two configurations: i) as individual an ...

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

A theoretical framework describing the hydrodynamic interactions between a passive particle and an active medium in out-of-equilibrium systems predicts long-range Levy flights for the diffusing particle driven by the density of the active component. Browni ...

Diffusion controlled chemical reactions are usually observed in three dimensionalmedia. In contrast, planar bimolecular reactions taking place between reagents adsorbed at a soft interface are two-dimensional and therefore cannot be studied within the same ...

Infrared pump-probe spectroscopy provides detailed information about the dynamics of hydrogen-bonded liquids. Due to dissipation of the absorbed pump pulse energy, thermal equilibration dynamics also contributes to the observed signal. Disentangling this c ...

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

Interfaces are ubiquitous in Nature. Among them, soft interfaces are essential constituents of biological tissues. Indeed, many electrochemical reactions and phenomena take place at these interfaces. In this respect, ITIES are an interesting model to study ...

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 140 ...

Systems out of equilibrium exhibit a net production of entropy. We study the dynamics of a stochastic system represented by a Master equation (ME) that can be modeled by a Fokker-Planck equation in a coarse-grained, mesoscopic description. We show that the ...

Whether one aims to design treatments for diseases such as cancer or diabetes, engineer cells to produce valuable biochemicals sustainably, or to grasp the behavior of living organisms, it is essential to understand how cells react to genetic, environmenta ...

The Li-ion batteries within the consumer electronics used in our everyday life suffer from well-known deficiencies due to the prevalent use of organic liquid electrolytes: the narrow electrochemical stability windows of the organic solvents used in these e ...

Aqueous Solvation Dynamics at Metal Oxide Surfaces

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Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks

Thermal coarsening of individual titanate nanowires and their assemblies: Surface vs. bulk diffusion

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Loopy Levy flights enhance tracer diffusion in active suspensions

Two dimensional diffusion-controlled triplet–triplet annihilation kinetics

Energy Relaxation and Thermal Diffusion in Infrared Pump-Probe Spectroscopy of Hydrogen-Bonded Liquids

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Bimolecular charge transfer reactions at and through the liquid-liquid interface

High-throughput computational screening for solid-state Li-ion conductors

Entropy production for coarse-grained dynamics

Modeling biochemical reaction networks in complex intracellular environments

Modeling, understanding, and screening fast lithium-ion conductors for solid-state electrolytes