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At least 1,639 records · Page 91

The solubility of titanite in silicate melt determined from growth and dissolution experiments

The solubility of titanite (CaTiSiO 5 ) in Si-rich melts was measured experimentally through growth experiments at 800–1000 °C, 0.5–1.0 GPa, log fO 2 ~ CCO–0.8, t = 72–168 h, and H 2 O = 0 to 4 wt.%, and in dissolution experiments at 925–1300 °C, 0.8 GPa, t = 18–118 h, and H 2 O = 1–10 wt.% in a piston-cylinder apparatus. Run product glasses in growth experiments were homogeneous, and iron loss suppressed ilmenite crystallization. Saturation concentrations in dissolution experiments were estimated by fitting measured diffusion profiles. Titanite solubility increases with increasing temperature and melt composition parameter \(M = {\text{ molar }}\left( {{\text{Na }} + {\text{ K }} + {\text{ 2Ca}}} \right)/\left( {{\text{Al }} \times {\text{ Si}}} \right)\) . Multiple linear regression of glass composition data from growth and dissolution experiments ( n = 29) plus 39 experiments from the LEPR database (Hirschmann et al. 2008 ) yielded the titanite solubility equation (adj. r 2 = 0.95): \(\left( {TiO_{2} } \right)^{melt} \left( {wt.\% } \right) = 0.978 \times M + 0.0048 \times T\left( K \right){-}5.90\) . This model correctly predicted undersaturation in 95% of 2344 experiments from the LEPR database that did not have titanite or rutile. Application to natural rocks yields saturation temperatures that are similar to independent temperature estimates. Finally, this equation should be useful for constraining the temperatures of titanite-saturated melts, for determining whether titanite saturation in magmatic source regions is likely, and for determining when titanite can crystallize and begin to exert an influence on melt geochemistry.

58 GEOSCIENCES↗

High Temperature, High Pressure Equation of State: Solidification of Hydrocarbons and Measurement of Krytox Oil Using Rolling-Ball Viscometer Validation

The global consumption of oil and gas continues to rise and has led to the search and recovery of petroleum sources from reservoirs exhibiting increasingly high-temperature, high-pressure conditions. For example, ultra-deep petroleum formations found at depths of approximately 5 km or more, can exhibit pressure and temperature values as high as 240 MPa (35,000 psi) and 533 K (260°C). The hydrocarbons produced from these ultra-deep formations experience significant decreases in temperature and pressure from reservoir to platform conditions. Hence, it is highly desirable to develop accurate equation of state models (EOS) and fluid properties databases that covers the entire temperature and pressure ranges associated with this process to promote the efficient, safe, and environmentally responsible production from these reservoirs at extreme conditions. Currently available databases and EOS models are generally limited to approximately 69 MPa and do not correlate accurately when extrapolated to the extreme environments associated with ultra-deep reservoirs where temperatures can reach as high as 533 K and pressures up to 240 MPa. Despite recent exploration and production of petroleum from ultra-deep formations, there are major gaps in the databases for pure and mixture density and viscosity of hydrocarbons. These are the most important fluid properties that enable accurate booking of reserves as well as the design of size and equipment to safely bring these fluids to the platform. The overall objective of this project is to develop methodologies to provide crude oil thermodynamic and transport properties—including density, viscosity, and phase composition— at extreme temperature and pressure conditions. The knowledge of these crude oil properties reduces uncertainties associated with deep drilling and promotes safer and reliable access to domestic energy resources. This report is an extension of work reported in our first Technical Report Series (TRS) released July 31, 2012: High Temperature, High Pressure Equation of State Density Correlations and Viscosity Correlations (Tapriyal et al., 2012). New experimental data were obtained by utilizing density cell and rolling-ball viscometer (both designed by our team) rated up to 533 K and 275 MPa. This report focuses on the solidification of hydrocarbons at elevated temperatures and pressures and

02 PETROLEUM↗

A Genome-Scale Metabolic Model of Anabaena 33047 to Guide Genetic Modifications to Overproduce Nylon Monomers

Nitrogen fixing-cyanobacteria can significantly improve the economic feasibility of cyanobacterial production processes by eliminating the requirement for reduced nitrogen. Anabaena sp. ATCC 33047 is a marine, heterocyst forming, nitrogen fixing cyanobacteria with a very short doubling time of 3.8 h. We developed a comprehensive genome-scale metabolic (GSM) model, iAnC892, for this organism using annotations and content obtained from multiple databases. iAnC892 describes both the vegetative and heterocyst cell types found in the filaments of Anabaena sp. ATCC 33047. iAnC892 includes 953 unique reactions and accounts for the annotation of 892 genes. Comparison of iAnC892 reaction content with the GSM of Anabaena sp. PCC 7120 revealed that there are 109 reactions including uptake hydrogenase, pyruvate decarboxylase, and pyruvate-formate lyase unique to iAnC892. iAnC892 enabled the analysis of energy production pathways in the heterocyst by allowing the cell specific deactivation of light dependent electron transport chain and glucose-6-phosphate metabolizing pathways. The analysis revealed the importance of light dependent electron transport in generating ATP and NADPH at the required ratio for optimal N2 fixation. When used alongside the strain design algorithm, OptForce, iAnC892 recapitulated several of the experimentally successful genetic intervention strategies that over produced valerolactam and caprolactam precursors.

59 BASIC BIOLOGICAL SCIENCES↗

A novel measurement of marginal Alfvén eigenmode stability during high power auxiliary heating in JET

The interaction of Alfvén eigenmodes (AEs) and energetic particles is one of many important factors determining the success of future tokamaks. In JET, eight in-vessel antennas were installed to actively probe stable AEs with frequencies ranging 25–250 kHz and toroidal mode numbers |n| < 20. During the 2019–2020 deuterium campaign, almost 7500 resonances and their frequencies f 0 , net damping rates γ < 0, and toroidal mode numbers were measured in almost 800 plasma discharges. From a statistical analysis of this database, continuum and radiative damping are inferred to increase with edge safety factor, edge magnetic shear, and when including non-ideal effects. Both stable AE observations and their associated damping rates are found to decrease with |n|. Active antenna excitation is also found to be ineffective in H-mode as opposed to L-mode; this is likely due to the increased edge density gradient’s effect on accessibility and ELM-related noise’s impact on mode identification. A novel measurement is reported of a marginally stable, edge-localized ellipticity-induced AE probed by the antennas during high-power auxiliary heating (ion cyclotron resonance heating and neutral beam injection) up to 25 MW. NOVA-K kinetic-MHD simulations show good agreement with experimental measurements of f 0 , γ, and n, indicating the dominance of continuum and electron Landau damping in this case. Similar experimental and computational studies are planned for the recent hydrogen and ongoing tritium campaigns, in preparation for the upcoming DT campaign.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

National Rotor Testbed Requirements. Draft

This document serves both as a guide and a record for requirements management associated with design of retrofit rotors for the Sandia SWiFT turbines. The rotors will support a long-term experimental campaign. Data gathered during the campaign will support formal verification and validation of complex flow numerical models for prediction of metrics deemed important for wind energy plant efficiency. These integrated projects involve multiple years of effort, dozens of engineers and collaborators, and dozens of stakeholders in the form of the research community, National Lab staff, and DOE staff. Creating of formal, written requirements will ensure flow-down of activities from high-level goals, aid communication, and enable clear verification of activities. A custom requirements schema is created and described. Commercial requirements management software —IBM Rational DOORS—is used to organize the information and ensure traceability. This document serves as a record of the process as well as a record of the exported, detailed contents of the DOORS database.

17 WIND ENERGY↗

MEASUREMENT OF THE Fe VIII-Fe XVI 3-3 EMISSION IN THE EXTREME ULTRAVIOLET AND COMPARISON WITH CHIANTI

Laboratory measurements of the n = 3 to n = 3 emission from M-shell iron ions are presented and compared to synthetic spectra from the CHIANTI spectral model. The measurements cover the range 170-290 Angstrom-Sign and are made at an electron density of about 10{sup 11} cm{sup -3}. Emission from Fe VIII through Fe XVI has been identified. Excellent agreement with CHIANTI predictions is found for most lines. Twenty weaker features are noted in the laboratory data that are either absent in CHIANTI or have recently been added and correspond to lines that have not been verified by experimental measurements. A few of these lines may have already been observed (but not yet identified) in the Sun. The features are attributed to emission from various charge states of iron, notably Fe IX and Fe XIII, and two features have been identified as transitions in Fe VIII, i.e., the 3p{sup 6}3d {sup 2}D{sub 5/2}-3p {sup 5}3d{sup 2} {sup 2}P{sub 3/2} and the 3p {sup 6}3d {sup 2}D{sub 3/2}-3p {sup 5}3d{sup 2} {sup 2}P{sub 1/2} transitions at 225.25 {+-} 0.12 and 226.35 {+-} 0.10 Angstrom-Sign , respectively. Seven lines in Fe XI, Fe XII, and Fe XIII between 200 and 205 Angstrom-Sign are noted for which the wavelengths in the CHIANTI database disagree with those in the current database of the National Institute of Standards and Technology. Our measurements of five of these lines appear to agree with the assignments used in CHIANTI.

74 ATOMIC AND MOLECULAR PHYSICS↗

Leveraging computational thermodynamics to guide SiC-ZrC chemical vapor deposition process development

Here using the CALPHAD approach to understand zirconium carbide deposition, a series of phase equilibria were calculated from a custom thermodynamic database based on a literature source, and the equilibria were used to explore the potential chemical vapor deposition (CVD) processing space in the ZrCl 4 -CH 3 SiCl 3 -CH 4 -H 2 system as a function of pressure, temperature, and gas composition. Several gas ratios were considered. At a given ZrCl 4 :CH 3 SiCl 3 ratio within the range studied, the most important factor was found to be the ratios of CH 4 :ZrCl 4 , wherein the nature of the composition – carbide vs. silicide – could be controlled. A pure binary composition of ZrC and SiC is expected to form by increasing the initial amount of methane and decreasing the amount of hydrogen from values predicted purely based on thermodynamic equilibrium. Rietveld analysis of the x-ray diffractograms from corresponding experimental depositions confirmed that increasing the CH 4 :ZrCl 4 ratio increased the fraction of carbon-containing species (SiC, ZrC) and decreased the fraction of non-carbides (ZrSi, ZrSi 2 , etc.), as predicted from the CALPHAD results.

36 MATERIALS SCIENCE↗

Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb

In this paper, we present the results of systematic test calculations for the electronic structure of thermoelectric material ZnSb using a first-principles full-potential all electron computational method. We used a linear combination of atomic orbitals (LACO) formalism, based on density functional theory (DFT). The exchange-correlation interaction potential of the many electron system was described by using a generalized gradient approximation (GGA). We compared the calculated indirect and direct band gaps as well as the effective masses of holes and electrons in ZnSb with experimental measurement results. The calculated indirect band gap of ZnSb is 0.56 eV, which agrees very well with the experimentally measured values of 0.50 eV ~ 0.61 eV. The calculated direct band gap at X point is 0.89 eV. The calculated effective masses of electrons and holes in ZnSb also agree with experimental data. The systematical test calculations as well as the comparisons of the calculated results with experimental measurements show that the obtained electronic structure of ZnSb would be reliable. We did not observe a major deficiency of the first-principles DFT calculation for the electronic structure of ZnSb, using full-potential all electron LACO method. The reported electronic structure of single crystal ZnSb from this work may provide a fundamental knowledge base for further research and applications for this important thermoelectric material.

36 MATERIALS SCIENCE↗

Thermodynamic modeling of the Ti-Nb-Sn system and its preliminary applications in aging precipitation and solidification simulations

Abstract Gasping the thermodynamic and phase diagram of the materials being studied is essential for further guiding the development process, like composition design, heat treatment optimization and so on. Nb and Sn are common alloying elements in Ti-based biomedical alloys. In this work, the Ti-Nb-Sn system has been thermodynamically assessed based on experimental phase equilibria. A self-consistent thermodynamic description for the Ti-Nb-Sn system including two ternary compounds Ti 3 Nb 3 Sn 2 and Ti 3 NbSn has been obtained. Based on the comparison between the calculated and experimental phase equilibria, the reliability of the presently obtained thermodynamic description has been verified. The influence of Nb and Sn contents on the precipitation temperature and amount of hcp α -Ti phase in bcc β -(Ti, Nb) has been investigated based on thermodynamic calculations. Results show that the increase of Nb or Sn content in Ti-based alloys would significantly reduce the precipitation amount and transformation temperature of hcp α -Ti phase in bcc β -(Ti, Nb) and the influence of Nb content is more effective than that of Sn. The solidified phases in several as-cast alloys have been thermodynamically predicted based on Scheil solidification simulations. The presently developed thermodynamic description of the Ti-Nb-Sn system can serve as a sub-ternary one in the thermodynamic database for multicomponent Ti-based biomedical alloys.

Peng, Yingbiao↗

Comprehensive Detection of Genes Causing a Phenotype Using Phenotype Sequencing and Pathway Analysis

Discovering all the genetic causes of a phenotype is an important goal in functional genomics. We combine an experimental design for detecting independent genetic causes of a phenotype with a high-throughput sequencing analysis that maximizes sensitivity for comprehensively identifying them. Testing this approach on a set of 24 mutant strains generated for a metabolic phenotype with many known genetic causes, we show that this pathway-based phenotype sequencing analysis greatly improves sensitivity of detection compared with previous methods, and reveals a wide range of pathways that can cause this phenotype. We demonstrate our approach on a metabolic re-engineering phenotype, the PEP/OAA metabolic node in E. coli, which is crucial to a substantial number of metabolic pathways and under renewed interest for biofuel research. Out of 2157 mutations in these strains, pathway-phenoseq discriminated just five gene groups (12 genes) as statistically significant causes of the phenotype. Experimentally, these five gene groups, and the next two high-scoring pathway-phenoseq groups, either have a clear connection to the PEP metabolite level or offer an alternative path of producing oxaloacetate (OAA), and thus clearly explain the phenotype. These high-scoring gene groups also show strong evidence of positive selection pressure, compared with strictly neutral selection in the rest of the genome.

59 BASIC BIOLOGICAL SCIENCES↗

Design guidance for ferrites: Insights from density functional theory on magnetic properties

A grand challenge in materials research is identifying the relationship between composition and performance. Herein, we explore this relationship for magnetic properties, specifically magnetic saturation (M s ) and magnetocrystalline anisotropy energy (K) of ferrites. Ferrites are materials derived from magnetite (chemical formula = Fe 3 O 4 ) that comprise metallic elements such as Fe, Mn, Ni, Co, Cu and Zn. Experimentally, synthesizing and characterizing ferrites is time consuming. Further, selection of compositions to achieve particular magnetic properties currently relies on intuition. To address this, in this work, density functional theory (DFT) is used to predict M s and K for 571 ferrite structures. These structures are primarily double-substituted non-stoichiometric ferrites with formulae M1 x M2 y Fe 3–x–y O 4 , where M1 and M2 can be Mn, Ni, Co, Cu and/or Zn and 0 ≤ x ≤ 1 and y = 1–x. Calculated magnetic properties for the structures in this study vary from 0.04 × 10 5 to 9.6 × 10 5 A m −1 for M s and from 0.02 × 10 5 to 14.08 × 10 5 J m −3 for K. All structures are made publicly available in a FAIR database.

36 MATERIALS SCIENCE↗

Creep of A508/533 Pressure Vessel Steel

ABSTRACT Evaluation of potential Reactor Pressure Vessel (RPV) steels has been carried out as part of the pre-conceptual Very High Temperature Reactor (VHTR) design studies. These design studies have generally focused on American Society of Mechanical Engineers (ASME) Code status of the steels, temperature limits, and allowable stresses. Initially, three candidate materials were identified by this process: conventional light water reactor (LWR) RPV steels A508 and A533, 2¼Cr-1Mo in the annealed condition, and Grade 91 steel. The low strength of 2¼Cr-1Mo at elevated temperature has eliminated this steel from serious consideration as the VHTR RPV candidate material. Discussions with the very few vendors that can potentially produce large forgings for nuclear pressure vessels indicate a strong preference for conventional LWR steels. This preference is based in part on extensive experience with forging these steels for nuclear components. It is also based on the inability to cast large ingots of the Grade 91 steel due to segregation during ingot solidification, thus restricting the possible mass of forging components and increasing the amount of welding required for completion of the RPV. Grade 91 steel is also prone to weld cracking and must be post-weld heat treated to ensure adequate high-temperature strength. There are also questions about the ability to produce, and very importantly, verify the through thickness properties of thick sections of Grade 91 material. The availability of large components, ease of fabrication, and nuclear service experience with the A508 and A533 steels strongly favor their use in the RPV for the VHTR. Lowering the gas outlet temperature for the VHTR to 750°C from 950 to 1000°C, proposed in early concept studies, further strengthens the justification for this material selection. This steel is allowed in the ASME Boiler and Pressure Vessel Code for nuclear service up to 371°C (700°F); certain excursions above that temperature are allowed by Code Case N-499-2 (now incorporated as an appendix to Section III Division 5 of the Code). This Code Case was developed with a rather sparse data set and focused primarily on rolled plate material (A533 specification). Confirmatory tests of creep behavior of both A508 and A533 are described here that are designed to extend the database in order to build higher confidence in ensuring the structural integrity of the VHTR RPV during off-normal conditions. A number of creep-rupture tests were carried out at temperatures above the 371°C (700°F) Code limit; longer term tests designed to evaluate minimum creep behavior are ongoing. A limited amount of rupture testing was also carried out on welded material. All of the rupture data from the current experiments is compared to historical values from the testing carried out to develop Code Case N-499-2. It is shown that the A508/533 basemetal tested here fits well with the rupture behavior reported from the historical testing. The presence of weldments significantly reduces the time to rupture. The primary purpose of this report is to summarize and record the experimental results in a single document.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Real Gas/Blunt Cone

In this chapter recent activity in real-gas database definition and code validation will be summarized. In the Phase I report of the Working Group (WG) 181, aerothermodynamic problems were classified, for purpose of discussion, into seven types: aerodynamic parameters, viscous/shock interaction, boundary-layer transition, forebody-heating/heat-transfer, radiation and ablation, lee and base-region flow, and low-density flow. Several of these problem types were the subject of various chapters of the Phase 1 report describing real-gas effects and ground test facility issues. In this chapter some background and objectives outlined in the real-Gas effects Chapter V of the Phase 1 report will be reviewed. The results of the blunt cone test campaign developed under the auspices of the WG18 activity to study real-gas phenomena will be summarized, including the experimental and computational programs, issues and questions, and recommendations. Further, recent progress in other real-gas areas beyond the blunt cone test campaign will be discussed. Finally, a summary in which the present status of our understanding of real-gas issues will be presented.

George S. Delwert↗

adwTools Developed: New Bulk Alloy and Surface Analysis Software for the Alloy Design Workbench

A suite of atomistic modeling software, called the Alloy Design Workbench, has been developed by the Computational Materials Group at the NASA Glenn Research Center and the Ohio Aerospace Institute (OAI). The main goal of this software is to guide and augment experimental materials research and development efforts by creating powerful, yet intuitive, software that combines a graphical user interface with an operating code suitable for real-time atomistic simulations of multicomponent alloy systems. Targeted for experimentalists, the interface is straightforward and requires minimum knowledge of the underlying theory, allowing researchers to focus on the scientific aspects of the work. The centerpiece of the Alloy Design Workbench suite is the adwTools module, which concentrates on the atomistic analysis of surfaces and bulk alloys containing an arbitrary number of elements. An additional module, adwParams, handles ab initio input for the parameterization used in adwTools. Future modules planned for the suite include adwSeg, which will provide numerical predictions for segregation profiles to alloy surfaces and interfaces, and adwReport, which will serve as a window into the database, providing public access to the parameterization data and a repository where users can submit their own findings from the rest of the suite. The entire suite is designed to run on desktop-scale computers. The adwTools module incorporates a custom OAI/Glenn-developed Fortran code based on the BFS (Bozzolo- Ferrante-Smith) method for alloys, ref. 1). The heart of the suite, this code is used to calculate the energetics of different compositions and configurations of atoms.

Bozzolo, Guillermo↗

Computing Highly Accurate Spectroscopic Line Lists for Characterization of Planetary Atmospheres: CO2 and SO2 Line Lists Needed for Modeling Venus

Over the last decade, it has become apparent that the most effective approach for determining highly accurate rotational and rovibrational line lists for molecules of interest in planetary atmospheres and other astrophysical environments is through a combination of highresolution laboratory experiments coupled with state-of-the art ab initio quantum chemistry methods. The approach involves computing the most accurate potential energy surface (PES) possible using state-of-the art electronic structure methods, followed by computing rotational and rovibrational energy levels using an exact variational method to solve the nuclear Schrödinger equation. Then, reliable experimental data from high-resolution experiments is used to refine the ab initio PES in order to improve the accuracy of the computed energy levels and transition energies. From the refinement step, we have been able to achieve an accuracy of approximately 0.015 cm-1 for rovibrational transition energies, and even better for purely rotational transitions. This combined "experiment / theory" approach allows for determination of essentially a complete line list, with hundreds of millions of transitions, and having the transition energies and intensities be highly accurate. Our group has successfully applied this approach to determine highly accurate line lists for NH3, CO2 and isotopologues, and SO2 and isotopologues. Here I will report our latest results for CO2 and SO2 including all isotopologues. Comparisons to the available data in HITRAN2012 and other available databases will be shown, though we note that our line lists for SO2 are significantly more complete than any other databases. Since it is important to span a large temperature range in order to model the spectral signature of Venus as well as exoplanets, we will demonstrate how the spectra change on going from low temperatures (100 K) to higher temperatures (500 K to 1500 K).

potential energy surface (PES)5405 PLANETARY SCIEN↗

Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for {sup 32}S{sup 16}O{sub 2} up to 8000 cm{sup −1}

A purely ab initio potential energy surface (PES) was refined with selected {sup 32}S{sup 16}O{sub 2} HITRAN data. Compared to HITRAN, the root-mean-squares error (σ{sub RMS}) for all J = 0–80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm{sup −1}. Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296 K and covers up to 8000 cm{sup −1}. Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85%–90%. Our predictions for {sup 34}S{sup 16}O{sub 2} band origins, higher energy {sup 32}S{sup 16}O{sub 2} band origins and missing {sup 32}S{sup 16}O{sub 2} IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict {sup 32/34}S{sup 16}O{sub 2} band origins below 5500 cm{sup −1} with 0.01–0.03 cm{sup −1} uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The K{sub a}-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO{sub 2} IR spectral experimental analysis, as well as elimination of SO{sub 2} lines in high-resolution astronomical observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effect of extended strain fields on point defect phonon scattering in thermoelectric materials

The design of thermoelectric materials often involves the integration of point defects (alloying) as a route to reduce the lattice thermal conductivity. Classically, the point defect scattering strength follows from simple considerations such as mass contrast and the presence of induced strain fields (e.g. radius contrast, coordination changes). While the mass contrast can be easily calculated, the associated strain fields induced by defect chemistry are not readily predicted and are poorly understood. In this work, we use classical and first principles calculations to provide insight into the strain field component of phonon scattering from isoelectronic point defects. Our results also integrate experimental measurements on bulk samples of SnSe and associated alloys with S, Te, Ge, Sr and Ba. These efforts highlight that the strength and extent of the resulting strain field depends strongly on defect chemistry. Strain fields can have a profound impact on the local structure. For example, in alloys containing Ba, the strain fields have significant spatial extent (1 nm in diameter) and produce large shifts in the atomic equilibrium positions (up to 0.5 A). Such chemical complexity suggests that computational assessment of point defects for thermal conductivity depression should be hindered. However, in this work, we present and verify several computational descriptors that correlate well with the experimentally measured strain fields. Furthermore, these descriptors are conceptually transparent and computationally inexpensive, allowing computation to provide a pivotal role in the screening of effective alloys. The further development of point defect engineering could complement or replace nanostructuring when optimizing the thermal conductivity, offering the benefits of thermodynamic stability, and providing more clearly defined defect chemistry.

30 DIRECT ENERGY CONVERSION↗

Homology Modeling of the CheW Coupling Protein of the Chemotaxis Signaling Complex

Homology models of the E. coli and T. maritima chemotaxis protein CheW were constructed to assess the quality of structural predictions and their applicability in chemotaxis research: i) a model of E. coli CheW was constructed using the T. maritima CheW NMR structure as a template, and ii) a model of T. maritima CheW was constructed using the E. coli CheW NMR structure as a template. The conformational space accessible to the homology models and to the NMR structures was investigated using molecular dynamics and Monte Carlo simulations. The results show that even though static homology models of CheW may be partially structurally different from their corresponding experimentally determined structures, the conformational space they can access through their dynamic variations can be similar, for specific regions of the protein, to that of the experimental NMR structures. When CheW homology models are allowed to explore their local accessible conformational space, modeling can provide a rational path to predicting CheW interactions with the MCP and CheA proteins of the chemotaxis complex. Homology models of CheW (and potentially, of other chemotaxis proteins) should be seen as snapshots of an otherwise larger ensemble of accessible conformational space.

59 BASIC BIOLOGICAL SCIENCES↗