Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “I-W”

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.

7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The many-body expansion for aqueous systems revisited: III. Hofmeister ion – water interactions

We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing anions and cations at the two opposite ends of the Hofmeister series, viz. the kosmotropes Ca2+, SO42- and chaotropes NH4+ and ClO4- with 9 water molecules to quantify the how these ions in altering the interaction between the water molecules in their immediate surrounding. The current results are contrasted to the ones reported earlier for water clusters as well as for alkali metal and halide ion aqueous clusters of the same size, which lie in the middle of the Hofmeister series. Through this analysis, noteworthy differences between the MBE of kosmotropes and chaotropes were identified. The MBE of kosmotropes is dominated by ion-water interactions that extends beyond the 4-body term, the point at which the MBE of pure water converges. The percentage contribution of the 2- B to the total cluster binding energy is noticeably larger. The disruption due to the dominant ion results in weak, unfavorable water-water interactions. The MBE for chaotropes, on the other hand, was found to converge more quickly as it more closely resembles that of pure water clusters. Chaotropes exhibit weaker overall binding energies and ion-water interactions with more favorable water-water interactions, somewhat recovering the pattern of the 2-4 body terms exemplified by pure water clusters. More importantly, both kosmotropic and chaotropic ions exhibit an anticorrelation between the 2-B ion-water (I-W) and water-water (W-W) interactions as well as between the 3-B (I-W-W) and (I-W) interactions. The consideration of two different structural arrangements (ion inside and outside of a water cluster) suggests that fully solvated (ion inside) chaotropes disrupt the hydrogen bonding network in a similar manner as partially solvated (ion outside) kosmotropes and offer useful insights into the modeling requirements of bulk vs. an interface. Finally, the 2-B contribution to the total Basis Set Superposition Error (BSSE) correction for the kosmotropic and chaotropic ions follows the previously reported erf profile vs. intermolecular distance. When scaled for the corresponding dimer energies and distances, a single profile fits the current results together with all previously reported ones for the pure water and halide water clusters.

Herman, Kristina M.↗
DOE OSTI2021

The many-body expansion for aqueous systems revisited: II. Alkali metal and halide ion – water interactions

We present a detailed study of the Many-Body Expansion (MBE) for alkali metal and halide ion-water interactions and quantify the effect of these ions on the strength of the surrounding aqueous hydrogen bonding environment. Building on our previous work on neutral water clusters [J. P. Heindel and S. S. Xantheas, J. Chem. Theor. Comput. 16 (11), 6843–6855 (2020)], we carry out the complete MBE for ion-water clusters, Z+/-(H2O)9, where Z = Li+, K+, Cs+, Cl-, Br-, I- and compare with the results for (H2O)10. The 2-B ion-water (I-W) interaction represents a larger percentage of the total cluster binding energy compared to a pure water cluster of the same size with the total 3-B term being smaller and of opposite sign (repulsive) whereas higher order terms are essentially negligible. The same oscillating behavior around zero for MBE terms higher than the 5-B with basis set that was reported for water clusters is also observed for the ion-water clusters considered with Basis Set Superposition Error (BSSE) corrections amending this like in the water cluster case. A remarkable, linear anti-correlation between the total 2-B ion-water and the total 2-B and 3-B water-water interactions is found, quantifying the effect of the different ions in disrupting and altering (weakening) the neighboring hydrogen bonded water network. Our results suggest a universal behavior of the two different families of ions (alkali metals and halides) for both the correlations of the various components of the total binding energies as well as the estimate of the 2-B BSSE correction which is reported to follow a common profile for ion-water and water-water interactions when cast in terms of reduced distances and energies. We expect our insights into the nature of BSSE will be important for future ab initio based, many-body molecular dynamics studies.

ion-water interactions, water-water interaction, m↗
DOE OSTI2020

Materials Data on W3I8 by Materials Project

W3I8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two W3I8 ribbons oriented in the (0, 1, 0) direction. there are six inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.81 Å. In the second W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.94 Å. In the third W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–3.00 Å. In the fourth W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.94 Å. In the fifth W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.82 Å. In the sixth W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.99 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 10-coordinate geometry to two W+2.67+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to two W+2.67+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two W+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to two W+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 12-coordinate geometry to two W+2.67+ atoms. In the sixth I1- site, I1- is bonded in a 8-coordinate geometry to two W+2.67+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one W+2.67+ atom. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to two W+2.67+ atoms. In the ninth I1- site, I1- is bonded in a bent 120 degrees geometry to two W+2.67+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two W+2.67+ atoms. In the eleventh I1- site, I1- is bonded in a 8-coordinate geometry to two W+2.67+ atoms. In the twelfth I1- site, I1- is bonded in a 9-coordinate geometry to two W+2.67+ atoms. In the thirteenth I1- site, I1- is bonded in a 12-coordinate geometry to two W+2.67+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two W+2.67+ atoms. In the fifteenth I1- site, I1- is bonded in a 9-coordinate geometry to two W+2.67+ atoms. In the sixteenth I1- site, I1- is bonded in a single-bond geometry to one W+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WI3 by Materials Project

WI3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are four shorter (2.79 Å) and one longer (2.82 Å) W–I bond lengths. In the second W3+ site, W3+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.96 Å. In the third W3+ site, W3+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are four shorter (2.79 Å) and one longer (2.96 Å) W–I bond lengths. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to two W3+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to two W3+ atoms. In the third I1- site, I1- is bonded in a 10-coordinate geometry to two W3+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one W3+ and one I1- atom. The I–I bond length is 3.58 Å. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to two W3+ atoms. In the sixth I1- site, I1- is bonded in a bent 120 degrees geometry to two W3+ atoms. In the seventh I1- site, I1- is bonded in a 7-coordinate geometry to two W3+ atoms. In the eighth I1- site, I1- is bonded in a 12-coordinate geometry to two W3+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to two I1- atoms. The I–I bond length is 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W5I16 by Materials Project

W5I16 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two W5I16 ribbons oriented in the (1, 1, 0) direction. there are five inequivalent W+3.20+ sites. In the first W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.81–2.91 Å. In the second W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.75–2.82 Å. In the third W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are two shorter (2.77 Å) and three longer (2.84 Å) W–I bond lengths. In the fourth W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.86 Å. In the fifth W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.84 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 9-coordinate geometry to three W+3.20+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three W+3.20+ atoms. In the third I1- site, I1- is bonded in a 8-coordinate geometry to three W+3.20+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three W+3.20+ atoms. In the fifth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.20+ atoms. In the sixth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.20+ atoms. In the seventh I1- site, I1- is bonded in a 10-coordinate geometry to two W+3.20+ atoms. In the eighth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.20+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to one W+3.20+ and one I1- atom. The I–I bond length is 2.96 Å. In the tenth I1- site, I1- is bonded in a single-bond geometry to one W+3.20+ atom. In the eleventh I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.20+ and one I1- atom. The I–I bond length is 3.31 Å. In the twelfth I1- site, I1- is bonded in a 1-coordinate geometry to one W+3.20+ and one I1- atom. The I–I bond length is 2.96 Å. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one W+3.20+ atom. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms. In the fifteenth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.82 Å. In the sixteenth I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W15I47 by Materials Project

W5I18W10I29 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two W10I29 ribbons oriented in the (0, 0, 1) direction and two W5I18 ribbons oriented in the (0, 0, 1) direction. In each W10I29 ribbon, there are five inequivalent W+3.13+ sites. In the first W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.80–2.83 Å. In the second W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.84 Å. In the third W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.90 Å. In the fourth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.77–2.89 Å. In the fifth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.87 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to three W+3.13+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 2.98 Å. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 3.02 Å. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 3.01 Å. In the seventh I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the tenth I1- site, I1- is bonded in a 4-coordinate geometry to three W+3.13+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two W+3.13+ atoms. In the twelfth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the thirteenth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the fourteenth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the fifteenth I1- site, I1- is bonded in a 11-coordinate geometry to two W+3.13+ atoms. In each W5I18 ribbon, there are three inequivalent W+3.13+ sites. In the first W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are three shorter (2.82 Å) and two longer (2.84 Å) W–I bond lengths. In the second W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.77–2.89 Å. In the third W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.89 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 11-coordinate geometry to two W+3.13+ atoms. In the second I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the third I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 3.11 Å. In the fifth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.85 Å. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 2.98 Å. In the eighth I1- site, I1- is bonded in a distorted linear geometry to two equivalent I1- atoms. In the ninth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the tenth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WI2 by Materials Project

WI2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WI2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are four shorter (2.83 Å) and one longer (2.84 Å) W–I bond lengths. In the second W2+ site, W2+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.81–2.96 Å. In the third W2+ site, W2+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.81–2.96 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two W2+ atoms. In the second I1- site, I1- is bonded in a 11-coordinate geometry to three W2+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one W2+ atom. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to three W2+ atoms.

36 MATERIALS SCIENCE↗