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At least 1,531 records · Page 85

ZrN coating as diffusion barrier in U(Mo) dispersion fuel systems

The control of the interaction between the U(Mo) fuel phase and the Al matrix is one of the challenges of dispersion fuel plate development for research reactors. Given the specific properties of this interaction layer, larger amounts of it in the meat could lead to a reduction of the plate mechanical integrity and thermal conductivity, eventually leading to pillowing. The SELENIUM project showed that by depositing a ZrN coating on the surface of the U(Mo) fuel particles, the amount of formed U(Mo)-Al interaction layer is limited but still present. Microstructural analysis performed on the as fabricated coating and fresh fuel plates containing ZrN coated U(Mo) dispersed in an Al matrix, revealed that the coating gets damaged during plate production. The post irradiation examinations (PIE) of the ZrN coated U(Mo) fuel plates, from the SELENIUM and SEMPER FIDELIS experiments, show how the U(Mo)-Al interaction layer is formed -only at those locations where the coating is missing or damaged -and the evolution of coating microstructure during irradiation. Finally, as a remedy, to further reduce the amount of interaction layer formed, the use of an Al-Si matrix was proposed based on the higher affinity of Si for U compared to the affinity of Al for U. PIE of a fuel plate consisting of ZrN coated U(Mo) dispersed in an Al-Si matrix irradiated in the SEMPER FIDELIS experiment, clearly demonstrates the benefit of adding Si to the matrix.

36 MATERIALS SCIENCE↗

Titanium porous-transport layers for PEM water electrolysis prepared by tape casting

While the porous-transport layer (PTL) is a key component in PEM electrolyzers, it is one of the most underexplored due to limited available structures. In this work, we present a novel PTL design for PEM water electrolyzers enabled by a cost-effective, scalable tape-casting technique. Here, a precise control of the PTL pore structure is achieved by incorporating poreformers of various sizes, and by varying the titanium and poreformer ratio. The structures are characterized with SEM and synchrotron X-ray computed tomography imaging techniques. Comprehensive electrochemical performance analysis demonstrates that higher titanium loading provides improved contact at the catalyst-layer/PTL interface but suffers from severe mass-transport losses due to gas bubbles. We solve this mass-transport problem by mixing in large poreformer beads that produce a highly porous structure with excellent gas removal properties yet still maintaining mechanical integrity. The PTL fabricated with 60:40 Ti:PMMA ratio and 60 μm PMMA bead size outperformed the standard commercial Ti powder-based PTL by 62 mV at 4 A/cm 2 .

25 ENERGY STORAGE↗

Quaternary rare-earth arsenides REAg{sub 1−x}Zn{sub y}As{sub 2} (RE=La–Nd, Sm, Gd–Dy) with tetragonal SrZnBi{sub 2}- and HfCuSi{sub 2}-type structures

Reactions of the elements at 800 °C with the nominal compositions REAg{sub 1−x}Zn{sub x}As{sub 2} resulted in quaternary arsenides REAg{sub 1−x}Zn{sub y}As{sub 2} in which the combined Ag and Zn content deviates increasingly from unity in the Zn-richer phases, reflecting the transition from the fully stoichiometric ternary silver-containing arsenides REAgAs{sub 2} to the substoichiometric zinc-containing ones REZn{sub 0.67}As{sub 2}. Powder X-ray diffraction analysis indicated SrZnBi{sub 2}-type (space group I4/mmm, Z=4; RE=La, Ce) and HfCuSi{sub 2}-type structures (space group P4/nmm, Z=2; RE=Pr, Nd, Sm, Gd, Tb, Dy). Single-crystal X-ray diffraction analysis performed on LaAg{sub 0.5}Zn{sub 0.5}As{sub 2}, PrAg{sub 0.5}Zn{sub 0.5}As{sub 2}, and NdAg{sub 0.5}Zn{sub 0.5}As{sub 2} indicated that the Ag and Zn atoms are disordered within metal-centred tetrahedra and provided no evidence for distortion of the square As nets. The small electron excess tolerated in these quaternary arsenides and the absence of distortion in the square nets can be traced to the occurrence of As–As states that are only weakly antibonding near the Fermi level. PrAg{sub 0.5}Zn{sub 0.5}As{sub 2} and NdAg{sub 0.5}Zn{sub 0.5}As{sub 2} are paramagnetic with effective magnetic moments consistent with trivalent RE species. - Graphical abstract: On proceeding from fully stoichiometric REAgAs{sub 2} to substoichiometric REZn{sub 0.67}As{sub 2}, deficiencies in Zn content become increasingly prominent in quaternary arsenides REAg{sub 1−x}Zn{sub y}As{sub 2}. - Highlights: • Ag and Zn atoms are disordered within quaternary arsenides REAg{sub 1−x}Zn{sub y}As{sub 2}. • In Zn-richer phases, Zn deficiencies develop to counteract electron excess. • Distortions of square As net appear to be suppressed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quaternary rare-earth sulfides RE{sub 3}M{sub 0.5}GeS{sub 7} (RE=La–Nd, Sm; M=Co, Ni) and Y{sub 3}Pd{sub 0.5}SiS{sub 7}

The two metal-deficient series of quaternary Ge-containing sulfides RE{sub 3}M{sub 0.5}GeS{sub 7} (RE = La–Nd, Sm; M = Co, Ni), as well as the related Si-containing sulfide Y{sub 3}Pd{sub 0.5}SiS{sub 7}, were prepared by reactions of the elements at 1050 °C. Single-crystal X-ray diffraction analysis performed on all compounds confirmed noncentrosymmetric hexagonal structures (space group P6{sub 3}, Z =2) with cell parameters in the ranges of a =10.0–10.3 Å and c =5.7–5.8 Å for RE{sub 3}Co{sub 0.5}GeS{sub 7} and RE{sub 3}Ni{sub 0.5}GeS{sub 7}, or a =9.7891(3) Å and c =5.6840(4) Å for Y{sub 3}Pd{sub 0.5}SiS{sub 7}. They are classified as La{sub 3}Mn{sub 0.5}SiS{sub 7}-type structures, with M atoms centred within octahedra (in contrast to La{sub 3}CuSiS{sub 7}-type structures in which M atoms occupy trigonal planar sites) and Ge atoms centred within tetrahedra, both types of polyhedra being arranged in one-dimensional stacks aligned along the c-direction. Charge balance requirements dictate half-occupancy of the M sites. However, bond valence sum arguments indicated that the M atoms are somewhat underbonded within these octahedral sites, so that there is evidence that in some compounds, they can also enter the trigonal planar site at low occupancy (~5%). Magnetic measurements on RE{sub 3}Co{sub 0.5}GeS{sub 7} (RE = Ce, Pr, Sm) revealed paramagnetic behaviour for the Ce and Pr members and apparent antiferromagnetic ordering (T{sub N} =14 K) for the Sm member; fitting to the Curie-Weiss law gave effective magnetic moments consistent with the presence of RE{sup 3+} and Co{sup 2+} species. Band structure calculations on ordered models of La{sub 3}M{sub 0.5}GeS{sub 7} (M = Co, Ni) showed that the Fermi level cuts through M 3d states in the DOS curve and supported the presence of strong M–S and Ge–S bonding interactions. - Graphical abstract: RE{sub 3}M{sub 0.5}GeS{sub 7} (M = Co, Ni) and Y{sub 3}Pd{sub 0.5}SiS{sub 7} contain M atoms partially occupying octahedral and, in some cases, trigonal planar sites within noncentrosymmetric hexagonal structures. - Highlights: • The missing M = Co and Ni series in hexagonal RE{sub 3}M{sub 0.5}GeS{sub 7} have been prepared. • Charge balance is ensured through half occupancy of octahedral M sites. • In some cases, a secondary trigonal planar M site is occupied at very low levels. • Magnetic measurements on RE{sub 3}Co{sub 0.5}GeS{sub 7} support presence of RE{sup 3+} and Co{sup 2+}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High resolution microstructural, chemical studies and localized burnup analysis in an irradiated U–10Zr metallic fuel

This study involves high resolution characterization of a sodium bonded solid uranium (U)-10 wt% zirconium (Zr) metallic fuel irradiated in Fast Flux Test Facility (FFTF). The fuel centerline temperature during irradiation was estimated to be around 675 °C with the peak burnup 13.1 atomic percent. Samples for transmission electron microscopy (TEM) and atom probe tomography (APT) were prepared from different regions/zones in the fuel cross section radially to elucidate the microstructural changes and chemical redistribution of solute elements as well as fission products during irradiation experiment. TEM results indicate the irradiation in fast flux testing leads to the formation of extensive Zr-rich precipitates with varying sizes in the U–Zr fuel matrix. APT analysis performed to investigate redistribution of Zr, U and fission products along the radial direction of fuel pin showed Zr-rich precipitates entrapping the fission products in higher concentration as compared to the α-U phases. Here, the local burnup ( 235 U depletion) is found to be consistent, calculated by quantification of 235 U, 236 U and 238 U isotopes from mass spectrum obtained from APT along the radial direction. Zr-rich precipitation and its implication on fuel constitutional redistribution are discussed based on SEM, TEM and APT results.

APT↗

Thermodynamic properties of ZrCl 4 with LiCl, NaCl, KCl, CsCl, MgCl 2 , and UCl 3 for molten salt reactor applications

Here, a set of self-consistent Gibbs energy functions has been developed to describe the thermochemical behavior of the major reactive fission product ZrCl 4 with key components in chloride molten salt reactors (MSRs): LiCl–ZrCl 4 , NaCl–ZrCl 4 , KCl–ZrCl 4 , CsCl–ZrCl 4 , MgCl 2 –ZrCl 4 and UCl 3 –ZrCl 4 . Low ZrCl 4 concentration phase equilibria most relevant to MSR applications have been confirmed via differential scanning calorimetry for NaCl–ZrCl 4 , and X-ray diffraction analysis performed on equilibrated samples of NaCl–ZrCl 4 , KCl–ZrCl 4 , MgCl 2 –ZrCl 4 , and UCl 3 –ZrCl 4 . Within the framework of the modified quasi-chemical model in the quadruplet approximation, extrapolations of pseudo-binary models were generated to represent KCl–MgCl 2 –ZrCl 4 , KCl–NaCl–ZrCl 4 , and MgCl 2 –NaCl–ZrCl 4 , which show agreement with phase equilibria data where available without the use of ternary interaction parameters. The optimized thermodynamic descriptions for these systems and others are available in the open-source compendium Molten Salt Thermal Properties Database – Thermochemical (MSTDB–TC).

CALPHAD↗

On the mobility of defect clusters and their effect on microstructure evolution in fcc Ni under irradiation

Here, µs-scale molecular dynamics studies of vacancy and interstitial clusters in fcc Ni revealed three- and one- dimensional (3-D and 1-D) modes of the cluster motion. The 1-D mobility of interstitial defects is known to enhance swelling rate. The theoretical analysis performed here suggests two novel mechanism by which the 3-D mobile clusters affect microstructure evolution under irradiation. First, the mobility of vacancy clusters hinders nucleation of stable voids due to recombination with interstitial-type loops and edge dislocations. Second, the capture efficiency of dislocations is higher for 3-D mobile vacancy and interstitial clusters than single defects, with the combined effect depending on relative fractions of clustered vacancies and interstitials produced in cascades. The observed differences in radiation damage of most fcc and bcc metals is attributed to the difference in cascade-produced vacancy defects: immobile SFTs and loops in fcc metals and mobile clusters in bcc metals. In this context, fcc Ni is similar to bcc metals due to its high stacking fault energy.

36 MATERIALS SCIENCE↗

Contextually aware roadside radiation measurement testbed

Here we demonstrate a contextually aware multimodal roadside radiation measurement detection testbed for traffic monitoring applications in nuclear nonproliferation. Many variables in traffic such as vehicle or cargo size, mass, speed, shape, and distance of closest approach can have significant impacts on the radiation measured from a vehicle-transported radiation source. These factors can lead to uncertainties in the analysis of the radiation source, especially for lower-strength radiation sources of interest. Our testbed, known as the Multimodal Measurement System (MMS) uses non-radiation sensors including magnetometers, geophones, radiofrequency receivers, cameras, and LiDAR to extract contextual information about vehicles passing by the system. These contextual data can then be fused with data from radiation measurements to increase the system’s sensitivity and accuracy in nuclear threat detection applications. This work describes the instrumentation of the MMS and its data acquisition pipeline. Furthermore, we describe the pre-analysis performed on the raw multimodal data streams for data fusion, and the high-level machine learning analyses for detection and characterization. The variety of sensors within the MMS provides a valuable testbed that can be used to identify the combinations of contextual sensors that provide the greatest improvements to radiation source detection and characterization within the restrictions for various proliferation detection applications. The MMS is also modular so that additional combinations of sensors can be explored in the future.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Evaluation of longitudinal double-spin asymmetry measurements in semi-inclusive deep-inelastic scattering from the proton for the ECCE detector design

The evaluation of the measurement of double-spin asymmetries for charge-separated pions and kaons produced in deep-inelastic scattering from the proton using the ECCE detector design concept is presented, for the combinations of lepton and hadron beam energies of 5 × 41 GeV 2 and 18 × 275 GeV 2 . The study uses unpolarised simulated data that are processed through a full GEANT simulation of the detector. These data are then reweighted at the parton level with DSSV helicity distributions and DSS fragmentation functions, in order to generate the relevant asymmetries, and subsequently analysed. Furthermore, the performed analysis shows that the ECCE detector concept provides the resolution and acceptance, with a broad coverage in kinematic phase space, needed for a robust extraction of asymmetries. This, in turn, allows for a precise extraction of sea-quark helicity distributions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Assessing high fidelity multi-component models to facilitate safeguards at Gas Centrifuge Enrichment Plants

We report that the International Atomic Energy Agency (IAEA) inspectors routinely carry out environmental sampling (ES) as a verification method. Collection of environmental swipe samples at various locations in Gas Centrifuge Enrichment Facilities (GCEPs) is an important process in detecting misuse of a declared facility and possibly the existence of undeclared nuclear material. These samples are measured for isotopic composition in uranium containing particles by Thermal Ionization Mass Spectrometry (TIMS) or Inductively Coupled Plasma Mass Spectrometry (ICP-MS). Even though ES is highly effective in detecting the absolute value of enrichments and their deviations from the declared values, it cannot explain the cause of those changes. Several potential explanations can serve as possibilities for particles detected above or other than the declared enrichment. These include normal and non-malicious events such as the design of the enrichment cascades, unintentional failures of the machines, or overshoot during startup of a cascade. It can also be the result of deliberate misuse by the facility operators. The primary objective of this work is to understand how these factors affect the enrichments produced by a cascade and quantify anticipated multi-isotopic concentrations for each case. The following methodology is employed to determine signatures at a particular facility. 1) Utilize a new two-dimensional multi-component diffusion code to obtain centrifuge performance data and use that information to design and perform cascade analysis. Compare and contrast the results with previous 1-D radially averaged solutions from the Pancake code. 2) Design a GCEP cascade with the production goal of 19.75% 235 U for each set of machine data above. Investigate two cascade scenarios that include enrichment of natural uranium (NU) feed to 19.75% 235U in a single cascade compared to a two-step process of NU to 5% and then 5% to 19.75%. 3) Simulate the intentional vs. unintentional off-normal scenarios in the cascades to assess the differences in isotopic concentrations. A non-ideal squared-off cascade model developed at the University of Virginia is used to calculate flow rates and isotopic concentrations of the process gas. The analysis is performed using the Rome machine model operated at 600 m/s rotor speed. The upper and lower bounds of normal and abnormal enrichments in a typical facility are used in conjunction with ES results to understand the root causes of such observations.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

A hybrid embedded discrete fracture model for simulating tight porous media with complex fracture systems

Numerical simulation considering complex fracture networks in tight oil reservoir becomes a hot issue during these years. Recently, embedded discrete fracture model (EDFM) shows great advantages over the DFM approaches in both calculation efficiency and simplicity of simulation workflow. EDFM has been widely used in tight oil/gas natural energy or enhanced oil recovery (EOR) development. If a large number of small-scale natural fractures exist in reservoir, the calculation efficiency of EDFM method may decrease. A new hybrid simulation model combining the EDFM and dual porosity (DP) model is proposed. The large-scale fractures are dealt with EDFM method while small scale fractures are dealt with DP model. Considering the low permeability of matrix, transient transfer between matrix and natural fracture is considered. The proposed hybrid model is validated compared with the local grid refinement (LGR) model and EDFM-MINC model, and the difference between transient transfer and pseudo-steady-state transfer effect on production is presented. Finally, two test cases are presented, and the sensitivity of some key parameters are investigated. Result shows that the new simulation model has higher calculation efficiency than LGR and EDFM-MINC models. Meanwhile, it honors a good accuracy. The pseudo-steady-state transfer between matrix and natural fracture leads to big error in tight oil production performance analysis both in single phase and two phases flow. Low matrix permeability and big matrix size increase the production difference between pseudo-steady-state transfer and transient transfer models. The proposed model can simulate reservoirs considering stochastic permeability distribution.

58 GEOSCIENCES↗

Influence of thermal treatment time on structural and physical properties of polyimide films at beginning of carbonization

Poly(4,4'-oxydiphenylene-oxydiphthalimide) (POO) was thermally treated at 773 K for 1, 15 and 60 min under argon atmosphere resulting in free-standing films with intermingled characteristics between polymer and carbon-rich derivatives. Degradative thermal analysis performed by pyrolysis-gas chromatography/mass spectroscopy (Py-GC/MS) revealed CO 2 among the major products of thermal decomposition which according to electron paramagnetic resonance (EPR) passed through a radical process. X-ray diffraction (XRD) revealed thermal treated samples with semicrystalline organization that was attributed to the development of lamellae structure. Moreover, Atomic force microscopy (AFM) showed an increase in the roughness of the samples that acquired pronounced roughcast-like surface. Hence, there was an enhancement of mechanical strength and dielectric permittivity. From the data collected a mechanism of thermal decomposition was proposed.

36 MATERIALS SCIENCE↗

Asynchronous GPU-based DEM solver embedded in commercial CFD software with polyhedral mesh support

A novel graphical processing unit-based discrete element method solver is introduced to improve stability, performance, and provide seamless integration into commercial or open-source computational fluid dynamics software. A key innovation is eliminating a need for network communication between solvers, which was previously required for cross-platform coupling. This is accomplished by a direct coupling method that employs dynamic-linked libraries. Furthermore, the solver optimizes memory usage by streamlining the particle-cell search algorithm by eliminating the cells' searching grid. This ensures the solver is compatible with a wide range of mesh types, providing high geometric flexibility. The approach simplifies the simulation process by directly incorporating computational fluid dynamics mesh information into the discrete element method solver. The performance analysis indicates about sixteen times boost in computational speed compared to benchmark central processing unit-based solvers. Finally, the solver's compatibility with polyhedral meshes, a vital advantage for complex geometries, is tested against a referenced study regarding the simulation of an immersed-tube fluidized bed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Learning occupants’ indoor comfort temperature through a Bayesian inference approach for office buildings in United States

A carefully chosen indoor comfort temperature as the thermostat set-point is the key to optimizing building energy use and occupants’ comfort and well-being. ASHRAE Standard 55 or ISO Standard 7730 uses the PMV-PPD model or the adaptive comfort model that is based on small-sized or outdated sample data, which raises questions on whether and how ranges of occupant thermal comfort temperature should be revised using more recent larger-sized dataset. In this paper, a Bayesian inference approach has been used to derive new occupant comfort temperature ranges for U.S. office buildings using the ASHRAE Global Thermal Comfort Database. Bayesian inference can express uncertainty and incorporate prior knowledge. The comfort temperatures were found to be higher and less variable at cooling mode than at heating mode, and with significant overlapped variation ranges between the two modes. The comfort operative temperature of occupants varies between 21.9 and 25.4 °C for the cooling mode with a median of 23.7 °C, and between 20.5 and 24.9 °C for the heating mode with a median of 22.7 °C. These comfort temperature ranges are similar to the current ASHRAE standard 55 in the heating mode but 2–3 °C lower in the cooling mode. Finally, the results of this study could be adopted as more realistic thermostat set-points in building design, operation, control optimization, energy performance analysis, and policymaking.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Reserve and energy scarcity pricing in United States power markets: A comparative review of principles and practices

Here, errors in forecasting load and renewable-based generation in restructured power systems mean that independent system operators (ISOs) must procure sufficient operating reserves to keep the real-time operation of the system reliable and secure. But when procured reserves turn out to be insufficient in real-time due to the lack of resource capacity or ramp capability, operators often set higher prices for reserves and energy to encourage more supply, and to motivate consumers to decrease usage or shift it to other times. This procedure, which is called scarcity or shortage pricing, is a core feature of U.S. electricity markets. It is receiving increased attention from market designers and stakeholders because scarcity will become more important for spot price formation in the future with the increased penetration of zero-marginal cost renewables, and the shrinking role of fuel costs in setting prices. Scarcity pricing is implemented in various ways by different ISOs. These differences have practical implications for the level of prices and incentives for investment, operations, and demand modification. In this paper, general approaches and specific calculation procedures for reserve and energy scarcity pricing practices and calculations across the seven ISO-based U.S. power markets are reviewed and compared. A consistent terminology is used to facilitate the comparison. Current scarcity pricing practices are grouped into three approaches: (1) imposing an adder after the spot market is run; (2) including stepwise demand curves within market clearing procedures for non-contingency reserve products (e.g., the novel flexiramp product), which tends to yield longer right tails for energy scarcity premium curves; and (3) having stepwise demand curves for traditional contingency reserve products only, which results in shorter right tails in energy scarcity curves. A generic numerical example is presented to highlight the large practical differences among the reserve scarcity pricing approaches and specific implementations. To further investigate factors that contribute the most to demand curves differences among ISOs, a sensitivity analysis is performed. This analysis shows that the largest source of differences among the curves is the scarcity prices assumed in the case of severe scarcity, while the number of steps used and whether flexiramp is considered also yields important differences in scarcity prices. As renewable penetration increases, it will become increasingly crucial to employ administrative demand curves so that spot prices more effectively motivate supply and demand adjustments exactly when and where they are needed. This study shows that the different assumptions yield very different scarcity premiums for reserves and energy, and are likely to provide divergent incentives for resources to respond to shortages. It is concluded that to promote market efficiency, a reserve shortage demand curve should have at least three features: inclusion of the marginal value of reserve products at each shortage level, consideration of the magnitude and probability of supply contingencies, and avoidance of abrupt price discontinuities that can cause excessively volatile market outcomes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Localized Actual Meteorological Year File Creator (LAF): A tool for using locally observed weather data in building energy simulations

The Localized Actual Meteorological Year File Creator (LAF) application provides web-based access to real meteorological data and processes it into a weather file suitable for building energy modeling. Building energy consumption is affected by what is inside the building (such as occupants, appliances, HVAC systems, etc.) and by what is outside: the weather conditions the building is exposed to. However, freely available weather data files are limited to a number of specific locations, usually airports, which are often located away from city centers where buildings are concentrated. The authors have developed a new tool that supports the investigation and quantification of micro-climate conditions on building energy consumption. LAF is built on the Python open-source programming language and has a Graphical User Interface (GUI) that allows users to create custom weather data files for building energy simulations. Many sets of actual meteorological year weather data for long time periods are publicly available online (such as the MesoWest database) for thousands of locations in the US. LAF selects weather data according to user specifications and automatically processes it through an API across multiple weather stations and multiple time periods. The user may easily select a specific location, time frame, and time step that best meets their needs. This article presents a useful tool for energy modelers, building designers and operators to assist with building performance analysis and optimization.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Surface structure of bulk 2H-MoS 2 (0001) and exfoliated suspended monolayer MoS 2 : A selected area low energy electron diffraction study

Here, we used selected area low energy electron diffraction intensity-voltage (μLEED-IV) analysis to investigate the surface structure of crystalline 2H molybdenum disulfide (MoS 2 ) and mechanically exfoliated and suspended monolayer MoS 2 . Our results show that the surface structure of bulk 2H-MoS 2 is distinct from its bulk and that it has a slightly smaller surface relaxation at 320 K than previously reported at 95 K. We concluded that suspended monolayer MoS 2 shows a large interlayer relaxation compared to the MoS 2 sandwich layer terminating the bulk surface. The Debye temperature of MoS 2 was concluded to be about 600 K, which agrees with a previous theoretical study. Our work has shown that the dynamical μLEED-IV analysis performed with a low energy electron microscope (LEEM) is a powerful technique for determination of the local atomic structures of currently extensively studied two-dimensional (2-D) materials.

2-D material↗

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. Here, we present TERACHEM CLOUD, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TERACHEM CLOUD to distribute ab initio calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TERACHEM CLOUD framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗