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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.
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Molecular dynamics simulation study on the interfacial contact behavior between single-walled carbon nanotubes and nanowires
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Mesophilic Pyrophosphatase Function at High Temperature: A Molecular Dynamics Simulation Study
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Millisecond molecular dynamics simulations of KRas-dimer formation and interfaces
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Computational fluid dynamics simulation of SARS-CoV-2 aerosol dispersion inside a grocery store
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Active learning and molecular dynamics simulations to find high melting temperature alloys
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Phase-field dislocation dynamics simulations of temperature-dependent glide mechanisms in niobium
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Nano-engineering of the mechanical properties of tobermorite 14 Å with graphene via molecular dynamics simulations
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Molecular dynamics simulation on vegetable oil modified model asphalt
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86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
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Molecular dynamics simulations of ortho-carborane nano-diamond storage within the nonpolar channel c
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Exploring the benefits of molten salt reactors: An analysis of flexibility and safety features using dynamic simulation
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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