Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Molecular dynamics simulation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Using molecular dynamics simulations to validate a new approach for determining the melting curves of materials

The Los Alamos National Laboratory (LANL), located in the state of New Mexico (United States), is one of the most iconic research centers in the world. Founded in 1943 as part of the Manhattan Project, it emerged from a global conflict and an unprecedented scientific emergency. At that time, the United States feared that Nazi Germany might develop an atomic weapon first. Under the direction of physicist J. Robert Oppenheimer, the U.S. government established a secret laboratory in an isolated region of the Los Alamos plateau, bringing together some of the greatest scientific minds of the era. This site, then known as Project Y, became the birthplace of the first atomic bomb.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Resolving Salt-Induced Agglomeration of Laponite Suspensions Using X-ray Photon Correlation Spectroscopy and Molecular Dynamics Simulations

Linking the physics of the relaxation behavior of viscoelastic fluids as they form arrested gel states to the underlying chemical changes is essential for developing predictive controls on the properties of the suspensions. In this study, 3 wt.% laponite suspensions are studied as model systems to probe the influence of salt-induced relaxation behavior arising from the assembly of laponite nanodisks. X-ray Photon Correlation Spectroscopy (XPCS) measurements show that laponite suspensions prepared in the presence of 5 mM concentrations of CaCl2, MgCl2 and CsCl salts accelerate the formation of arrested gel states, with CaCl2 having a significant impact followed by CsCl and MgCl2 salts. The competing effects of ion size and charge on relaxation behavior are noted. For example, the relaxation times of laponite suspensions in the presence of Mg2+ ions are slower compared to Cs+ ions despite the higher charge, suggesting that cation size dominates in this scenario. The faster relaxation behavior of laponite suspensions in the presence of Ca2+ ions compared to Cs+ ions shows that a higher charge dominates the size of the ion. The trends in relaxation behavior are consistent with the cluster formation behavior of laponite suspensions and the electrostatic interactions predicted from MD simulations. Charge balance is achieved by the intercalation of the cations at the negatively charged surfaces of laponite suspensions. These studies show that the arrested gel state of laponite suspensions is accelerated in the presence of salts, with ion sizes and charges having a competing effect on relaxation behavior.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Molecular dynamics simulation of propagating cracks

Steady state crack propagation is investigated numerically using a model consisting of 236 free atoms in two (010) planes of bcc alpha iron. The continuum region is modeled using the finite element method with 175 nodes and 288 elements. The model shows clear (010) plane fracture to the edge of the discrete region at moderate loads. Analysis of the results obtained indicates that models of this type can provide realistic simulation of steady state crack propagation.

Mullins, M.↗
NASA NTRS2009

A Method for Combining Experimentation and Molecular Dynamics Simulation to Improve Cohesive Zone Models for Metallic Microstructures

Fracture processes within a material begin at the nanometer length scale at which the formation, propagation, and interaction of fundamental damage mechanisms occur. Physics-based modeling of these atomic processes quickly becomes computationally intractable as the system size increases. Thus, a multiscale modeling method, based on the aggregation of fundamental damage processes occurring at the nanoscale within a cohesive zone model, is under development and will enable computationally feasible and physically meaningful microscale fracture simulation in polycrystalline metals. This method employs atomistic simulation to provide an optimization loop with an initial prediction of a cohesive zone model (CZM). This initial CZM is then applied at the crack front region within a finite element model. The optimization procedure iterates upon the CZM until the finite element model acceptably reproduces the near-crack-front displacement fields obtained from experimental observation. With this approach, a comparison can be made between the original CZM predicted by atomistic simulation and the converged CZM that is based on experimental observation. Comparison of the two CZMs gives insight into how atomistic simulation scales.

Hochhalter, J. D.↗