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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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At least 145 records · Page 8
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DOE OSTI2021

Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures

Molten salt mixtures are integral part of highly important technological applications such as nuclear reactors. However, due to inherent difficulties associated with experiment at high temperatures and the intrinsic complexity of liquid-phase multi-component systems, understanding their properties at a molecular level remains a challenge. Here, we report on an ab initio molecular dynamics investigation on structural, electronic, transport, and thermal properties of two common molten salt mixtures, (K, Li)Cl and (K,Na)Cl, at five different compositions and three temperatures. Most of the properties were found to depend on both composition and temperature. While properties, like atomic charges, show additive behaviors, other properties, such as electrical conductivity, show considerable deviations from additivity. We shall show that the mixing of the molten salt mixtures is mainly driven by entropy, and that the KCl and LiCl mix better than KCl and NaCl. Our computational results are in general consistent with available experimental data. Comparison with available theoretical data is also provided.

Nguyen, Manh Thuong↗
DOE OSTI2019

Antarctic Cloud Macrophysical, Thermodynamic Phase, and Atmospheric Inversion Coupling Properties at McMurdo Station—Part II: Radiative Impact During Different Synoptic Regimes

Different cloud types are generated over Antarctica as a result of various synoptic conditions. The cloud characteristics affect their impact on the surface energy budget. In this study, the dominating synoptic regimes over Antarctica (centered on the Ross Ice Shelf) are classified using self-organizing map (SOM) analysis, applied over long-term ERA-Interim 700 hPa geopotential height data. The corresponding cloud properties over McMurdo Station (measured as part of the AWARE campaign) are described and discussed with respect to the synoptic settings and sea-ice extent conditions. Cloud radiative forcing calculations are performed as well, and a particular focus is given to the net longwave “radiatively cloudy/opaque” (RO) regime. These results are compared with measurements performed at the West Antarctic Ice Sheet (WAIS) Divide to examine their variability and applicability to other Antarctic locations. It is found that the McMurdo cloud properties are strongly affected by the regional mesoscale cyclonic activity, which counterweights the larger-scale synoptic regime influence, while the WAIS clouds are more susceptible to the varying synoptic settings. In addition, it is suggested that the positive trend in the (frequent) cyclonic activity near the Antarctic coastal regions makes ice-clouds an increasing prominent contributor for the RO cases, especially during freeze-up and maximum sea-ice conditions.

antarctic clouds↗
DOE OSTI2019

Photolysis of Tp'Rh(CNneopentyl)(PhNCNneopentyl) in the presence of ketones and esters: kinetic and thermodynamic selectivity for activation of different aliphatic C–H bonds

The competitive fragment [Tp'Rh(CNneopentyl)], generated from the precursor Tp'Rh(CNneopentyl)(PhN CNneopentyl), underwent oxidative addition of substituted ketones and esters resulting in Tp'Rh(CNneopentyl)(R)(H) complexes (Tp' = tris-(3,5-dimethylpyrazolyl)borate). These C–H activated complexes underwent reductive elimination at varying temperatures (24–70 °C) in C 6 D 6 or C 6 D 12 . Using previously established kinetic techniques, the relative Rh–C bond strengths were calculated. Analysis of the relative Rh–C bond strengths vs. C–H bond strengths demonstrates a linear correlation with slope R M–C/C–H = 1.22 (12). In general, α-substituents increase the relative Rh–C bond strengths compared to the C–H bond that is broken.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Thermodynamic consequences of Tyr to Trp mutations in the cation–π-mediated binding of trimethyllysine by the HP1 chromodomain

Evolution has converged on cation–p interactions for recognition of quaternary alkyl ammonium groups such as trimethyllysine (Kme3). While computational modelling indicates that Trp provides the strongest cation–p interaction of the native aromatic amino acids, there is limited corroborative data from measurements within proteins. Herein we investigate a Tyr to Trp mutation in the binding pocket of the HP1 chromodomain, a reader protein that recognizes Kme3. Binding studies demonstrate that the Trpmediated cation–p interaction is about -5 kcal mol -1 stronger, and the Y24W crystal structure shows that the mutation is not perturbing. Quantum mechanical calculations indicate that greater enthalpic binding is predominantly due to increased cation–π interactions. NMR studies indicate that differences in the unbound state of the Y24W mutation lead to enthalpy–entropy compensation. These results provide direct experimental quantification of Trp versus Tyr in a cation–π interaction and afford insight into the conservation of aromatic cage residues in Kme3 reader domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Some thermodynamical aspects of protein hydration water

We study by means of nuclear magnetic resonance the self-diffusion of protein hydration water at different hydration levels across a large temperature range that includes the deeply supercooled regime. Starting with a single hydration shell (h = 0.3), we consider different hydrations up to h = 0.65. Our experimental evidence indicates that two phenomena play a significant role in the dynamics of protein hydration water: (i) the measured fragile-to-strong dynamic crossover temperature is unaffected by the hydration level and (ii) the first hydration shell remains liquid at all hydrations, even at the lowest temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗