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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Solvation of the N-(1-Phenylethyl)-N'-[3-(triethoxysilyl)propyl]-urea chiral stationary phase in mixed alcohol/water solvents.
TL;DR: It is found that the extent of hydrogen bonding at the surface is the dominant contributor to the measured forces.
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Selective Dissolution Resistance Control of EUV Photoresist Using Multiscale Simulation: Rational Design of Hybrid System
TL;DR: A photoresist that can be fabricated in sub-10 nm patterns with the introduction of extreme ultraviolet lithography (EUVL) is a key requirement for transistor downsizing as mentioned in this paper. But such photoresists are difficult to construct.
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Dynamics of water around the complex structures formed between the KH domains of far upstream element binding protein and single-stranded DNA molecules.
TL;DR: It is observed that the highly restricted motions of the water molecules bridging the protein and the DNA components in the complexed forms originate from more frequent hydrogen bond reformations.
Journal ArticleDOI
Structure and Dynamics of Interfacial Water on Muscovite Surface under Different Temperature Conditions (298 K to 673 K): Molecular Dynamics Investigation
TL;DR: In this paper, the structure, stability, and dynamics of the water adsorption layer on muscovite mica at several temperatures (from 298 K to 673 K) and pressures (0.1 MPa, 10 MPa and 50 MPa).
Journal ArticleDOI
Density Functional Computations and Molecular Dynamics Simulations of the Triethylammonium Triflate Protic Ionic Liquid.
Juan F. Mora Cardozo,Tatsiana Burankova,Jan Peter Embs,Antonio Benedetto,Antonio Benedetto,Pietro Ballone +5 more
TL;DR: Simulations help identify the nature of the experimental transitions, confirming that the highest temperature one corresponds to melting, while the one taking place at lower T is a transition from the crystal, stable at T ≤ 260 K, to a plastic phase (260 ≤ T ≤ 310 K), in which molecules are able to rotate without diffusing.