SEARCH · Engineering Papers
Results for “dynamic 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.
Active learning and molecular dynamics simulations to find high melting temperature alloys
Not Available
Phase-field dislocation dynamics simulations of temperature-dependent glide mechanisms in niobium
Not provided.
Nano-engineering of the mechanical properties of tobermorite 14 Å with graphene via molecular dynamics simulations
Not provided.
Molecular dynamics simulation on vegetable oil modified model asphalt
Not Available
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
Not Available
Molecular dynamics simulations of ortho-carborane nano-diamond storage within the nonpolar channel c
Explore the source record for details and available documents.
Exploring the benefits of molten salt reactors: An analysis of flexibility and safety features using dynamic simulation
Not Available
Investigation of the iodate sorption mechanism by CoAl LDH through experiments and ab initio molecular dynamics simulations
Radioiodine released during the nuclear-fuel cycle constitutes a persistent radiological hazard. In this study, the IO 3 – uptake mechanism of CoAl LDH was resolved by combining pH-controlled sorption experiments, synchrotron XAFS, and DFT-based AIMD simulations. At pH close to 6, approximately 90% of IO 3 – was removed, and the equilibrium distribution coefficient reached about 1.7 × 10 4 mL g –1 . EXAFS analysis indicated an average iodine–oxygen bond length of 1.81 Å and a coordination number near 3, with the fit R-factor equal to 0.002. The simulations faithfully reproduced the experimental spectrum and revealed transient proton hopping events that generated metastable I–O–H species inside the interlayer, thereby confirming nitrate-to-iodate exchange as the controlling capture pathway. Atomic density profiles and radial distribution functions further showed that IO 3 – adopt an end-on orientation perpendicular to the hydroxide sheets, while water molecules mediate proton migration without disturbing the host lattice. In conclusion, the integrated experimental–computational evidence demonstrates that CoAl LDH can rapidly and selectively sequester IO 3 – under near-neutral conditions, offering atomic scale guidance for the rational engineering of layered sorbents for advanced radioactive-waste treatment.
Ionic self-diffusion of Na[subscript 2]O-Al[subscript 2]O[subscript 3]-SiO[subscript 2] glasses from molecular dynamics simulations
Abstract not provided
Quantitative structure-property relationship (QSPR) analysis of calcium aluminosilicate glasses based on molecular dynamics simulations
Not provided.
Enabling molecular dynamics simulations of helium bubble formation in tritium-containing austenitic stainless steels: An Fe-Ni-Cr-H-He potential
Not Available
A critical review of the developments in molecular dynamics simulations to study femtosecond laser ablation
Not Available
Electronic structure and tight-binding molecular dynamics simulations for calcium and strontium
Not Available
Radiation effect on BCC Fe nanoparticle with varying radiation energy by molecular dynamics simulation
Not Available