Quantitative prediction of physical properties liquids is important for many applications. Computational methods based on either explicit or implicit solvent models can be used to approximate thermodynamics liquids. Here, we evaluate the predictive power solvation free energy organic molecules in solvents. We compared results calculated with four generalized Born (GB) (GBStill, GBHCT, GBOBCI, and GBOBCII), Poisson-Boltzmann (PB) model, density-based model SMD previous calculations (Zhang et...

A full-dimensional quantum dynamics simulation of a hydrogen atom reacting with methane on an accurate ab initio potential energy surface is reported. Based first-principles theory, thermal rate constants are predicted accuracy comparable to (or even exceeding) experimental precision. The theoretical prediction within the range significantly varied reported by different groups. This level has previously been achieved only for smaller, three-or four-atom reactive systems. Comparison classical...

A hydrophilic, hydrostable porous metal organic framework (MOF) material-MIL-101 (Cr) was successfully doped into the dense selective polyamide (PA) layer on polysulfone (PS) ultrafiltration (UF) support to prepare a new thin film nanocomposite (TFN) membrane for water desalination. The TFN-MIL-101 membranes were characterized by SEM, AFM, XPS, wettability measurement and reverse osmosis (RO) test. structures of MIL-101 can establish direct channels in PA molecules transport through quickly,...

The fluid structure and transport properties of water confined in single-walled carbon nanotubes (CNTs) with different diameters have been investigated by molecular-dynamics simulation. effects CNT diameter, density water, temperature on the molecular distributions behaviors were analyzed. It is interesting that molecules ordered helix inside (10, 10) CNT, layered distribution was clearly observed. found axial radial diffusivities CNTs much lower than bulk, it ever decreased as diameter...

A distinctive Sb-doped SnO2 anode with a high oxygen evolution potential, 2.4 V vs the saturated calomel electrode, and strong electrochemical oxidation ability was prepared on TiO2 nanotubes through pulse electrodeposition method. Compared traditional electrode by sol−gel method, proposed has higher crystallinity, order degree of atomic lattice, lower concentration vacancies. The scanning electron microscopy image confirms that surface presents three-dimensional structure consisting...

This paper concerns with the adaptive iterative learning control using neural networks for systems performing repetitive tasks over a finite time interval. Two standing issues of such processes are addressed: one is initial condition problem and other that related to approximation error. Instead state tracking, an error tracking approach proposed tackle arising from arbitrary shifts. The desired trajectory prespecified at design stage, suitable different tasks. value each cycle required be...

Calculations for the cumulative reaction probability N(E) (for J=0) and thermal rate constant k(T) of H+CH(4)-->H(2)+CH(3) are presented. Accurate electronic structure calculations a converged Shepard-interpolation approach used to construct potential energy surface which is specifically designed allow precise calculation N(E). quantum dynamics employing flux correlation functions multiconfigurational time-dependent Hartree wave packet propagation compute based on this surface. The present...

Amelogenin is the main component of organic matrix necessary to formation tooth enamel by directing hydroxyapatite (HAP) growth. However, detailed mechanism adsorption between amelogenin and HAP still not clear. In this report, simulations dynamic behavior six different orientations leucine-rich protein (LRAP), splice variant, on a fixed hydrophilic surface (001) were performed. Energy minimization, molecular dynamics (MD), steered (SMD) integrated in carrying study. The results are highly...

The transport and structural properties of water confined in nanotubes with different diameters were studied by molecular dynamics (MD) simulation. effects pore size, molecule−wall interaction, the helicity CNT on diffusivity, thermal conductivity, shear viscosity as well density profile analyzed. For model NT > armchair zigzag at similar conditions. However contrast to conductivity increase size decreases, (or ≈) NT. ordered layer distribution molecules is clear. It suggests structure fluid...

The effect of topology single-walled carbon nanotubes (CNTs) on the diffusion dynamics water confined in armchair and zigzag CNTs was investigated. It found that activation energy molecular is greater than ones at similar diameters, which leads to molecules CNT diffusing much slower CNT. Further calculations potential surfaces (PESs) these two types explain mechanism water. This research shows PESs inside could control behaviors it. Since be modified by various chemical and/or physical...

The sorption and diffusion behavior of 8 × 10−6 M Np(V) in Opalinus Clay (OPA) with synthetic pore water (pH 7.6) as mobile phase was studied under ambient conditions by batch experiments, respectively. Kd value determined experiments OPA suspensions is equal to 0.025 ± 0.005 m3/kg. diffusion-accessible porosity ε intact through- out-diffusion tritiated (HTO) 0.15 0.01. coefficient De the rock capacity factor α 22Na+ were measured through-, out-, in-diffusion asserted reliability these...