We perform ab initio molecular dynamics simulations to study the dissociation of NaCl in water. The potential of mean force (PMF) between the two ions is determined using the constrained-force method. The simulation windows corresponding to the contact and solvent-separated minima, and the transition state in between, are further analyzed to determine the changes in the properties of hydration ...

We have parametrized a reactive force field for NaH, ReaxFF(NaH), against a training set of ab initio derived data. To ascertain that ReaxFF(NaH) is properly parametrized, a comparison between ab initio heats of formation of small representative NaH clusters with ReaxFF(NaH) was done. The results and trend of ReaxFF(NaH) are found to be consistent with ab initio values. Further validation inclu...

The core structures of screw and edge dislocations on the basal and prism planes in Mg, and the associated gamma surfaces, were studied using an ab initio method and the embedded-atom-method interatomic potentials developed by Sun et al and Liu et al. The ab initio calculations predict that the basal plane dislocations dissociate into partials split by 16.7 Å (edge) and 6.3 Å (screw), as compar...

In this work, we have calculated ab initio the structural and electronic properties of both the Cand Si-terminated SiC (100) surfaces in the c(2!2) and (2!1) reconstruction patterns, respectively. Based on our results, we found that the Si-terminated surfaces is dominated by weak bonded Si-dimers, which is stabilized only at Si-rich conditions, leading to a (3!2) or more complex reconstruction ...

2014 The first theoretical study of optical absorption in aluminium under hydraulic pressure, based on a self-consistent ab initio band scheme, is presented. The shifts of the absorption peaks under high pressure, in agreement with the experimental data, are observed The relevant changes in the band structures are pointed out to explain these shifts. J. Physique 47 (1986) 453-460 MARS 1986, :

For some glasses, there are fundamental units, “building blocks” (BBs), that exist in both the liquid and glassy phases. In this Brief Report, we introduce a systematic modeling technique based on the concept of BBs and obtain ab initio models of g-Ge2As4Se4 and g-AsGe0.8Se0.8. The total radial distribution function of g-Ge2As4Se4 shows pleasing agreement with experimental data. The partial pai...

CONSORF is a fully automatic high-accuracy identification system that provides consensus prokaryotic CDS information. It first predicts the CDSs supported by consensus alignments. The alignments are derived from multiple genome-to-proteome comparisons with other prokaryotes using the FASTX program. Then, it fills the empty genomic regions with the CDSs supported by consensus ab initio predictio...