相关论文: Applicability of molecular statics simulation to p…
The interaction of screw dislocations with an applied stress is studied using atomistic simulations in conjunction with a continuum treatment of the role played by the far field boundary condition. A finite cell of atoms is used to consider…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
The dynamics of many macromolecular machines is characterized by chemically-mediated structural changes that achieve large scale functional deployment through local rearrangements of constitutive protein sub-units. Motivated by recent high…
Atomistic simulations are used to study linear complexion formation at dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation, precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along the…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
In this paper we present a method for simulating the response of microstrip detectors to minimum ionizing particles, making use of a program for field calculation, a program for carrier drift and SPICE for circuit response. A knowledge of…
We investigate half-metallicity in [001] stacked (CrAs)$_n$/(GaAs)$_n$ heterostructures with $n \leq 3$ by means of a combined many-body and electronic structure calculation. Interface states in the presence of strong electronic…
Geometric phase analysis has been applied to high resolution aberration corrected (scanning) transmission electron microscopy images of InAs/GaAs quantum dot (QD) materials. We show quantitatively how the lattice mismatch induced strain…
A simulation strategy based in the finite element model was developed to model the corrosion and mechanical properties of biodegradable Mg scaffolds manufactured by laser power bed fusion after immersion in simulated body fluid. Corrosion…
In order to understand the physical processes of nanopore experiments at the molecular level, microscopic information from molecular dynamics is greatly needed. Coarse-grained models are a good alternative to classical all-atom models since…
Dislocations in ceramics have recently gained renewed research interest, in contrast to the traditional belief that ceramics are inherently brittle. Understanding dislocation mechanics in representative oxides is beneficial for effective…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
The E. coli glucose-galactose chemosensory receptor is a 309 residue, 32 kDa protein consisting of two distinct structural domains. In this computational study, we studied the protein's thermal fluctuations, including both the large scale…
Interactions between an edge dislocation and a void in copper are investigated by means of molecular dynamics simulation. The depinning stresses of the leading partial and of the trailing partial show qualitatively different behaviors. The…
Large parallel gains in the development of both computational resources as well as sampling methods have now made it possible to simulate dissociation events in ligand-protein complexes with all--atom resolution. Such encouraging progress,…
We present a theoretical model of split-gate quantum wires that are fabricated from GaAs-AlGaAs heterostructures. The model is built on the physical properties of donors and of semiconductor surfaces, and considerations of equilibrium in…
The distances over which biological molecules and their complexes can function range from a few nanometres, in the case of folded structures, to millimetres, for example during chromosome organization. Describing phenomena that cover such…
We report an unexpected characteristic of dislocation cores in silicon. Using first-principles calculations, we show that all the stable core configurations for a non-dissociated 60$^\circ$ dislocation are sessile. The only glissile…
Using computer simulations, we identify the mechanisms causing aggregation and structural arrest of colloidal suspensions interacting with a short-ranged attraction at moderate and high densities. Two different non-ergodicity transitions…
Drip-line nuclei have very different properties from those of the valley of stability, as they are weakly bound and resonant. Therefore, the models devised for stable nuclei can no longer be applied therein. Hence, a new theoretical tool,…