منابع مشابه
Anomalies of water and hydrogen bond dynamics in hydrophobic nanoconfinement.
Using molecular dynamic (MD) simulations of the TIP5P model of water, we investigate the effect of hydrophobic confinement on the anomalies of liquid water. For confinement length Lz = 1.1 nm, such that there are 2-3 molecular layers of water, we find the presence of the bulk-like density and diffusion anomaly in the lateral directions. However, the lines of these anomalies in the P-T plane are...
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We investigate atomistic mechanisms governing hydrogen release and uptake processes in ammonia borane (AB) within the framework of the density functional theory. In order to determine the most favorable pathways for the thermal inter-conversion between AB and polyaminoborane plus H(2), we calculate potential energy surfaces for the corresponding reactions. We explore the possibility of enclosin...
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The reversible hydrogen capacity of LiBH(4) was improved by a combination of Ni addition, nanosizing and confinement of the active phase in a nanoporous carbon scaffold.
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We perform very efficient Monte Carlo simulations to study the phase diagram of a water monolayer confined in a fixed disordered matrix of hydrophobic nanoparticles between two hydrophobic plates. We consider different hydrophobic nanoparticle concentrations c. We adopt a coarse-grained model of water that, for c = 0, displays a first-order liquid-liquid phase transition (LLPT) line with negati...
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We employ Monte Carlo simulations in a specialized isothermal-isobaric and in the grand canonical ensemble to study structure formation in chiral liquid crystals as a function of molecular chirality. Our model potential consists of a simple Lennard-Jones potential, where the attractive contribution has been modified to represent the orientation dependence of the interaction between a pair of ch...
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ژورنال
عنوان ژورنال: Fusion Science and Technology
سال: 2018
ISSN: 1536-1055,1943-7641
DOI: 10.1080/15361055.2017.1392205