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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 Simulations of Carbon Dioxide Intercalation in Hydrated Na-Montmorillonite
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Structure and dymanics of uranyl (VI) and plutonyl (VI) cations in ionic liquid / water mixtures via molecular dynamics simulations
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Gas Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity Using Molecular Dynamics Simulations
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Molecular Dynamics Simulations and Electronic Excited State Properties of a Self-Assembled Peptide Amphiphile Nanofiber with Metalloporphyrin Arrays
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Simulating Adsorptive Expansion of Zeolites: Application to Biomass-Derived Solutions in Contact with Silicalite
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Molecular Simulation Study of the Competitive Adsorption of H2O and CO2 in Zeolite 13X
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Lagrangian-based simulations of hypervelocity impact experiments on Mars regolith proxy
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Dynamics of actinyl ions in water: a molecular dynamics simulation study
The dynamics of actinyl ions (AnO 2 n+ ) in aqueous solutions is important not only for the design of advanced separation processes but also for understanding the fate of actinides in the environment.
Ultrafast, asymmetric charge transfer and slow charge recombination in porphyrin/CNT composites demonstrated by time-domain atomistic simulation
Defect-free porphyrin/CNT hybrids can maintain long-lived charge separation; porphyrins and CNTs can be used to harvest light at different wavelengths.
Comparing sulfidation kinetics of silver nanoparticles in simulated media using direct and indirect measurement methods
Reported reaction kinetics of metal nanoparticles in natural and engineered systems commonly have used proxy measurements to infer chemical transformations, but extension of these methods to complex media has proven difficult.
Coarse-grained molecular dynamics simulations of α-1,3-glucan
In this work we present a coarse-grained model for α-1,3-glucan that captures hydrogen bonding directionality and polysaccharide monomer structure.
A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations
A novel poly-anion Li 2 MnSiO 4 material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.
Self-supported branched poly(ethyleneimine) materials for CO 2 adsorption from simulated flue gas
A family of self-supported, cross-linked PEI materials is demonstrated as promising CO 2 adsorbents, displaying (i) good CO 2 capacity (ii) rapid uptake kinetics, and (iii) good stability relative to conventional supported amine adsorbents.
Dealing with High Background Rates in the STAR Heavy Flavor Tracker in Simulation Embedding Simulation into Real Events
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Lattice Boltzmann method for multiscale self-consistent field theory simulations of block copolymers
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Polarization as a field variable from molecular dynamics simulations: Applications to Electrical Double Layers.
Abstract not provided.