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
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Journal ArticleDOI
Effects of Sodium and Magnesium Cations on the Aggregation of Chromonic Solutions Using Molecular Dynamics
TL;DR: A fundamental understanding of the influence of ionic additives on the self-assembly of diluted LCLC solutions derived from the synergistic molecular mechanisms between mesogens, the solvent, and cations is provided.
Journal ArticleDOI
Stability of a Split Streptomycin Binding Aptamer.
Thomas A. Nick,Tiago E. de Oliveira,Dominik W. Pilat,Felix Spenkuch,Hans-Jürgen Butt,Mark Helm,Paulo A. Netz,Rüdiger Berger +7 more
TL;DR: Molecular dynamics simulations in aqueous solution confirmed the geometry and the pattern of hydrogen bond interactions that was derived from the crystal structure and the experimental results led to the conclusion that the stability of an aptamer, which is formed by two RNA strands and binds the antibiotic streptomycin, is investigated.
Journal ArticleDOI
Control of the aqueous solubility of cellulose by hydroxyl group substitution and its effect on processing
Cate T. O'Brien,Tommi Virtanen,Sergii Donets,James Jennings,Olga Guskova,Anna H. Morrell,Matt Rymaruk,Leena Ruusuvirta,Juha Salmela,Harri Setälä,Jens-Uwe Sommer,Anthony J. Ryan,Oleksandr O. Mykhaylyk +12 more
TL;DR: In this paper, a detailed study of trimethylammonium chloride-modified cellulose, with degrees of substitution (DS) determined by NMR, establishes modification-property relationships and shows that increasing DS gradually changes the aqueous solubility, resulting in the formation of different morphologies, including micron-sized aggregates, needle-like cellulose nanoparticles and solvated molecules.
Journal ArticleDOI
Molecular dynamics study of nanoscale organization and hydrogen bonding in binary mixtures of butylammonium nitrate ionic liquid and primary alcohols
TL;DR: It is demonstrated that the chain lengthening of alcohols offers significant variation in the structuring of the polar and apolar moieties in the mixtures, and the dominance of equilateral configurations over the less frequent isosceles configurations in all the three mixtures.
Journal ArticleDOI
Experimental and computational assessment of the physicochemical properties of choline chloride/ ethylene glycol deep eutectic solvent in 1:2 and 1:3 mole fractions and 298.15–398.15 K
Hassan Moradi,Nahid Farzi +1 more
TL;DR: In this paper, a set of DESs containing choline chloride/ ethylene glycol was synthesized in 1:2 and 1:3 M ratios, and physical properties of the prepared DESs including densities and viscosities were measured within the temperature range of 298.15-398.15 K at the pressure of 871hPa.