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In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems namely,…
Molecular isomerization kinetics in liquid solvents are determined by a complex interplay between the friction acting on a rotating dihedral due to interactions with the solvent, internal dissipation effects (also known as internal…
Simulations in stellar astrophysics involve the coupling of hydrodynamics and nuclear reactions under a wide variety of conditions, from simmering convective flows to explosive nucleosynthesis. Numerical techniques such as operator…
Ordered phases emerged in active suspensions of polar swimmers are under long-wavelength hydrodynamic mediated instabilities. In this letter, we show that chemical molecules dissolved in aqueous suspensions, as an unavoidable part of most…
Previous kinetic models had assumed that the reaction medium was reacting at random and without a turnover associated to thermodynamics exchanges, with a rigid active site on the enzyme. The experimental studies show that coupling factor 1…
Nuclear magnetic resonance relaxometry represents a powerful tool for extracting dynamic information. Yet, obtaining links to molecular motion is challenging for many ions that relax through the quadrupolar mechanism, which is mediated by…
Effect of microstructures and interactions on segmental dynamics in polyethylene glycol (PEG) solution in water is probed with macro-scale oscillatory rheology and micro-scale diffusion of a fluorescent probe. PEG solution fluorescence…
When water molecules are confined to nanoscale spacings, such as in the nanometer size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures ($\sim$ 150 K), leading to a metastable liquid…
In recent years, fluorescence correlation spectroscopy has been increasingly applied for the study of polymer dynamics on the nanometer scale. The core idea is to extract, from a measured autocorrelation curve, an effective mean-square…
The fundamental understanding of friction of liquids on solid surfaces remains one of the key knowledge gaps in the transport of fluids. While the standard perspective emphasizes the role of wettability and commensurability, recent works…
Concentrated fabric conditioners are water-based formulations containing 10 wt. % of cationic surfactants that are deposited on textile fibers during the rinse cycle in a washing machine to make them smoother and softer to touch. In topical…
We simulate vibrational strong (VSC) and ultrastrong coupling (V-USC) for liquid water with classical molecular dynamics simulations. When the cavity modes are resonantly coupled to the O-H stretch mode of liquid water, the infrared…
Cyclic molecules are ubiquitous across applications in chemistry and biology. Their restricted conformational flexibility provides structural pre-organization that is key to their function in drug discovery and catalysis. However, reliably…
Atomistic molecular dynamics simulations are used to investigate $^1$H NMR $T_1$ relaxation of water from paramagnetic Gd$^{3+}$ ions in solution at 25$^{\circ}$C. Simulations of the $T_1$ relaxivity dispersion function $r_1$ computed from…
We present an ab initio molecular dynamics (MD) investigation of the tautomeric equilibrium for aqueous solutions of glycine and acetone at realistic experimental conditions. Metadynamics is used to accelerate proton migration among…
Despite many attempts, ordered equilibrium microphases have yet to be obtained in experimental colloidal suspensions. The recent computation of the equilibrium phase diagram of a microscopic, particle-based microphase former [Zhuang et al.,…
Understanding and ultimately controlling the transformations and properties of nanoscale systems, from proteins to synthetic nanomaterial assemblies, is limited by the inability to uncover their dynamics on their characteristic length and…
In this work we describe the dynamics of a highly anisotropic system undergoing boost-invariant longitudinal and azimuthally symmetric radial expansion (Gubser flow) for arbitrary shear viscosity to entropy density ratio. We derive the…