Journal ArticleDOI
Effect of environment on hydrogen bond dynamics in liquid water.
Alenka Luzar,David Chandler +1 more
TLDR
It is demonstrated that the long time dynamics of a single hydrogen bond in ambient liquid water is indeed characterized by significant nonexponential relaxation, and this complex relaxation is essentially uncorrelated to the specific bonding patterns near the tagged hydrogen bond.Abstract:
In a series of molecular dynamics calculations we simulate the dynamics of forming and breaking a hydrogen bond in liquid water at room temperature. We show that this dynamics is clearly nonexponential, yet virtually uncorrelated with the fluctuations of neighboring bonds.read more
Citations
More filters
Journal ArticleDOI
Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains
Journal ArticleDOI
Understanding the role of temperature change and the presence of NaCl salts on caffeine aggregation in aqueous solution: from structural and thermodynamics point of view.
Bhanita Sharma,Sandip Paul +1 more
TL;DR: To examine the molecular level understanding of temperature induced self-association of caffeine molecules in aqueous solution both in the presence and absence of salt NaCl, long MD simulations at a regime of temperatures ranging from 275 to 350 K show a depletion in the caffeine association propensity with increasing temperature.
Journal ArticleDOI
Effects of methanol on the hydrogen bonding structure and dynamics in aqueous N-methylacetamide solution
TL;DR: In this paper, the effect of methanol on the hydrogen bonding structure and dynamics in aqueous solution of N-methylacetamide (NMA) is investigated by classical molecular dynamics simulations.
Journal ArticleDOI
Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations
TL;DR: It is found that NQEs have a very small impact on the solvation structure around Na+, slightly strengthen the water-water and water-hydroxide hydrogen bonds, and lower the peak positions in the power spectra for the HOH bending and OH stretching modes by about 50 and 100 cm-1, respectively.
Journal ArticleDOI
Measuring disorder in irreversible decay processes
TL;DR: In this article, the rate coefficient for an irreversibly decaying population is related to the Fisher information, and the difference between these kinetic quantities measures the amount of disorder, and is zero when the rate coefficients is temporally and spatially unique.