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DOE OSTI2020

Materials Data on LiGe by Materials Project

Ge(Li) crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four Li and eight Ge atoms. All Li–Li bond lengths are 2.87 Å. There are four shorter (2.72 Å) and four longer (2.88 Å) Li–Ge bond lengths. In the second Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six equivalent LiLi4Ge8 cuboctahedra. Both Li–Li bond lengths are 2.70 Å. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. In the third Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six LiLi4Ge8 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. In the fourth Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six LiLi4Ge8 cuboctahedra. Both Li–Li bond lengths are 2.70 Å. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. In the fifth Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six LiLi4Ge8 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to eight Li and four Ge atoms to form distorted GeLi8Ge4 cuboctahedra that share corners with four equivalent GeLi8Ge4 cuboctahedra, edges with sixteen LiLi4Ge8 cuboctahedra, faces with four LiLi4Ge8 cuboctahedra, and faces with four equivalent GeLi8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.72 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Li and two equivalent Ge atoms. Both Ge–Li bond lengths are 2.86 Å. Both Ge–Ge bond lengths are 2.72 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to eight Li and two equivalent Ge atoms. Both Ge–Li bond lengths are 2.72 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to eight Li and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiGe by Materials Project

Ge(Li) crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to seven equivalent Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.69–3.16 Å. Ge is bonded in a 10-coordinate geometry to seven equivalent Li and three equivalent Ge atoms. There are two shorter (2.57 Å) and one longer (2.67 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

In vitro methods for processing lignin and other aromatic compounds

Enzymes for depolymerizing lignin. The enzymes include dehydrogenases, β-etherases, and glutathione lyases. The dehydrogenases can comprise one or more or LigD, LigO, LigN, and LigL. The β-etherases can comprise one or more of LigE, LigF, LigP, and BaeA. The glutathione lyases can comprise any one or more of LigG and a number of non-stereospecific, optionally recombinant glutathione lyases derived from Sphingobium sp. SYK-6, Novosphingobium aromaticivorans, Escherichia coli, Streptococcus sanguinis, Phanerochaete chrysosporium, and other microorganisms. The enzymes can be combined in compositions and/or used in methods of processing lignin or other aromatic compounds in vitro.

Donohue, Timothy James↗

DOE OSTI2022

In vitro methods of chemical conversion using non-stereospecific glutathione lyases

Enzymes for depolymerizing lignin. The enzymes include dehydrogenases, β-etherases, and glutathione lyases. The dehydrogenases can comprise one or more or LigD, LigO, LigN, and LigL. The β-etherases can comprise one or more of LigE, LigF, LigP, and BaeA. The glutathione lyases can comprise any one or more of LigG and a number of non-stereospecific, optionally recombinant glutathione lyases derived from Sphingobium sp. SYK-6, Novosphingobium aromaticivorans, Escherichia coli, Streptococcus sanguinis, Phanerochaete chrysosporium , and other microorganisms. The enzymes can be combined in compositions and/or used in methods of processing lignin or other aromatic compounds in vitro.

Donohue, Timothy James↗

DOE OSTI2020

Life cycle assessment of novel heat exchanger for dry cooling of power plants based on encapsulated phase change materials

Cooling systems in power plants account for approximately 40% of total freshwater withdrawals in the U.S. Due to dwindling access to freshwater resources worldwide, continued operation of wet cooling systems poses a significant engineering challenge. To reduce water consumption, a novel air-cooled heat exchanger has been developed using encapsulated phase change material (EPCM) for dry cooling of power plants. Compared to traditional finned-tube air-cooled condensers, this novel EPCM heat exchanger improves the heat transfer coefficient and power plant efficiency while reducing the pressure drop and cooling system cost. Life cycle assessment (LCA) and techno-economic analysis (TEA) are used to evaluate the environmental and economic performance of EPCM heat exchangers from cradle-to-grave and to compare them to wet cooling and traditional air-cooled condensers. A thermodynamic model is developed to predict the EPCM heat exchanger performance for plant-scale operations. Equipment and construction costs for heat exchangers are estimated based on design parameters obtained from the thermodynamic model. Both process-LCA and economic-input–output LCA are used to simulate and test the sensitivity of EPCM alternatives with commercial wet and dry cooling technologies. We investigate options for EPCM end-of-life management upon retiring the heat exchanger and construct a process-based LCA model to estimate a greenhouse gas (GHG) emissions credit for recycling the EPCM. The life cycle GHG emission of the novel dry cooling technology is 1.16 kg CO 2 eq. /MWh compared with the 1.1–4.3 kg CO 2 eq. /MWh reported for commercial dry cooling technologies and consumes 9.5 L/MWh e of water for cradle-to-gate life cycle, which is significantly lower than that of wet cooling systems. The TEA shows many advantages of EPCM cooling technology over the state-of-art dry cooling solutions. Overall, the EPCM heat exchanger provides a better alternative compared to existing dry cooling and wet cooling technologies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Dual receptor-sites reveal the structural basis for hyperactivation of sodium channels by poison-dart toxin batrachotoxin

The poison dart toxin batrachotoxin is exceptional for its high potency and toxicity, and for its multifaceted modification of the function of voltage-gated sodium channels. By using cryogenic electron microscopy, we identify two homologous, but nonidentical receptor sites that simultaneously bind two molecules of toxin, one at the interface between Domains I and IV, and the other at the interface between Domains III and IV of the cardiac sodium channel. Together, these two bound toxin molecules stabilize α/π helical conformation in the S6 segments that gate the pore, and one of the bound BTX-B molecules interacts with the crucial Lys1421 residue that is essential for sodium conductance and selectivity via an apparent water-bridged hydrogen bond. Overall, our structure provides insight into batrachotoxin’s potency, efficacy, and multifaceted functional effects on voltage-gated sodium channels via a dual receptor site mechanism.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021