The ion-ion radial distribution functions used in the Iterative Boltzmann Inversion (see main text and the section 2 of this SI Appendix) are calculated from atomistic simulations of NaCl-water solutions. Periodic boundary conditions (PBC) are applied on the x-, yand zdimensions of a 5 nm × 5 nm × 5 nm simulation box. NaCl concentrations from 0.3 M to 1 M are simulated. The number of water mole...

We use an atomistic tight-binding theory to study arrays of T-shaped GaAs/AlGaAs quantum wires. An atomistic approach allows us to provide a theory of the electron and hole states in T shaped wires without the approximations that limit effective mass models. We calculate the band structure of electron and holes in periodic T-wire arrays and in arm wells and compare with the results of effective...

Multiscale simulation approaches are needed in order to address scientific and technological questions in the rapidly developing field of carbon nanotube electronics. In this paper, we describe an effort underway to develop a comprehensive capability for multiscale simulation of carbon nanotube electronics. We focus in this paper on one element of that hierarchy, the simulation of ballistic CNT...

Searching conformational ensembles of proteins remains a challenge in atomistic simulation of biomolecules. One approach to accelerate the protein sampling is to take advantage of rough energy surface from the coarse-grained model and, at the same time, to persist atomistic details from the all-atom model. Multiscale enhanced sampling (MSES) of all atoms and topology-based coarse-grained replic...

The energy barrier for the cross slip of screw dislocations in face-centered cubic (FCC) nickel as a function of multiple stress components is predicted by both continuum line tension and discrete atomistic models. Contrary to Escaig's claim that the Schmid stress component has a negligible effect on the energy barrier, we find that the line tension model, when solved numerically, predicts comp...

Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact acceptéà Journal of Physics B : Atomic, Molecular and Optical Physics. Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals : Insights from path integral molecular dynamics. In press at Geochimica et Cosmochimica Acta. A NMR and molecular dynamics stud...

the present research focuses on the changes of urmia lake level. for this purpose, two timescales have been considered. the trend changes of temperature, precipitation rate and quantitative values of climate type for the observational period from 1968 to 2011 (past scale) and from 2011 to 2100 (future scale) have been analyzed. general circulation model (gcm) is considered for simulating the va...

We study the effects of the shear force on the rupture mechanism on a double stranded DNA. Motivated by recent experiments, we perform the atomistic simulations with explicit solvent to obtain the distributions of extension in hydrogen and covalent bonds below the rupture force. We obtain a significant difference between the atomistic simulations and the existing results in the literature based...

Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and continuum models through the device of the finite element method which permits a reduction of the full set of atom-istic degrees of freedom. The present pape...