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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Analysis of metabolomics datasets with high-performance computing and metabolite atlases

Even with the widespread use of liquid chromatography mass spectrometry (LC/MS) based metabolomics, there are still a number of challenges facing this promising technique. Many, diverse experimental workflows exist; yet there is a lack of infrastructure and systems for tracking and sharing of information. Here, we describe the Metabolite Atlas framework and interface that provides highly-efficient, web-based access to raw mass spectrometry data in concert with assertions about chemicals detected to help address some of these challenges. This integration, by design, enables experimentalists to explore their raw data, specify and refine features annotations such that they can be leveraged for future experiments. Fast queries of the data through the web using SciDB, a parallelized database for high performance computing, make this process operate quickly. Furthermore, by using scripting containers, such as IPython or Jupyter, to analyze the data, scientists can utilize a wide variety of freely available graphing, statistics, and information management resources. In addition, the interfaces facilitate integration with systems biology tools to ultimately link metabolomics data with biological models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Developing an Automated Uncertainty Quantification Tool to Improve Watershed-Scale Predictions of Water and Nutrient Cycling

Managing the flow of water, nutrients, and contaminants in watersheds is vital to addressing pressing issues related to water scarcity, access to clean drinking water, energy production, resilience to natural and anthropogenic perturbations, and ecological restoration. Decisions about the management of watersheds critically depend on the accuracy with which the flow of water and chemicals through the watershed can be predicted by computer models. Prediction uncertainty can be reduced by matching the model to data, which are collected in the field at great expense. The contribution of watershed characterization data to reducing uncertainty of relevant model predictions can be evaluated in a so-called data-worth analysis, which provides transparent, quantitative metrics about a data set’s value for the support of relevant watershed management objectives. To achieve this goal, we developed a software package that implements the data-worth analysis approach for use with state-of-the-art watershed models. The purpose of the proposed data-worth analysis is to help decision-makers allocate resources for watershed characterization such that the uncertainty in model predictions can be significantly reduced, which leads to better, more effective management decisions. At the same time, watershed characterization costs can be reduced. The specific technical objectives of this SBIR/STTR Phase II project were to develop a framework and associated software toolsets that implement the uncertainty quantification and data-worth analysis approach for use with state-of-the-art watershed models. This goal was achieved by (A) developing a user-friendly, robust software package that is accessible to a wide audience, including watershed managers, policy-makers, and public stakeholders; (B) by demonstrating application of the prototype on several use cases that are representative of complex watershed management challenges spanning a range of scales and that consider different open-source, DOE-based codes and other modeling platforms; and (C) by gathering information about the needs and requirements from potential users to help guide future developments, ensuring that the final product will be commercially viable. The developed software consists of a graphical user interface that guides the user through a sequence of analysis steps, supported by toolsets that leverage state-of-the-art computational simulation-optimization capabilities. A prototype of the software runs on multiple platforms (PC, Mac, multi-processor Linux environment), is linked to diverse watershed simulators (e.g., ECOSYS, TOUGH2, TOUGHREACT, Amanzi-ATS), performs multiple analysis tasks (predictive simulations, sensitivity analysis, uncertainty analysis, automatic parameter estimation, and data-worth analysis, multicomponent geothermometry), and is readily extensible to include external simulators and analysis tools. The software is being commercialized and will be continually updated to address user needs.

58 GEOSCIENCES↗
DOE OSTI2016

Full core LOCA analysis for BWR/6 - Methodology and first results

As part of collaboration between the Paul Scherrer Institute (PSI) and the Swiss regulator ENSI, a study aimed at core-wide estimates of the fuel rod behaviour during large-break loss-of-coolant-accidents (LB-LOCA) in BWR/6 plants was recently conducted on the basis of a Swiss reactor. To perform such full core LOCA analysis, a methodology consisting of a multi-physics sequence of interfaced best-estimate models and codes was established: CASMO-4E/SIMULATE-3 (C4/S3) for the core modelling, TRACE for the plant system analysis and FALCON for the fuel thermomechanical calculations during base irradiation (BI) as well as for the transient analyses (TA). As starting point, reference C4/S3 models validated for all operated cycles of the given plant were used to select as situation target, a recent cycle representative of modern BWR core loadings and fuel assembly designs. Based on the selected C4/S3 cycle model, PSI in-house computational modules were developed or updated in order to set up the TRACE full core model with regards to assembly geometries, fuel rods thermophysical properties and initial 3-D power distributions. Also, an interface to FALCON BI models was established for the transfer of the irradiation history, including primarily linear heat generation rates (LHGR), for an equivalent fuel pin. For each assembly, the power of the equivalent pin is defined with the maximum power of all pins at each axial position. However, in order to reduce the computational time of the fuel performance analyses, the whole core was subdivided into groups of assemblies, each represented by the most powerful assembly within the group. On this basis, the FALCON BI analyses were conducted with coupling to the PSI advanced model for gas release and swelling (GRWS-A) and an interface was developed to transfer the calculated fuel rod characteristics at end of irradiation to initialize the core fuel rods heat structures in the TRACE model. Subsequently, double-ended recirculation line rupture scenarios at hot-full-power (HFP) conditions were investigated with TRACE in order to determine a conservative transient case as function of cycle burnup, single failure criterion and availability of safety systems. For the most conservative case of this study, an interface was set-up to transfer the TRACE results as boundary conditions to the FALCON TA models, including thus primarily time and axial distributions of the clad outer temperatures. As final step, the FALCON TA were conducted for the representative assemblies in order to infer core-wide estimates of the fuel rod behaviour with specific focus on equivalent cladding reacted levels, hoop strains as well as margins to failure criteria. The objective of this paper is to present this methodology along with the obtained first results. Regarding the latter, it is found that principally, even for the most conservative LOCA scenario of this study, the clad temperature excursion remains mild enough at all core locations such that no significant rod ballooning and no cladding failure is predicted, something in line with corresponding analyses conducted earlier for BWR/4 plants. (authors)

42 ENGINEERING↗
DOE OSTI2022

Unified Language Frontend for Physic-Informed AI/ML

Artificial intelligence and machine learning (AI/ML) are becoming important tools for scientific modeling and simulation as in several other fields such as image analysis and natural language processing. ML techniques can leverage the computing power available in modern systems and reduce the human effort needed to configure experiments, interpret and visualize results, draw conclusions from huge quantities of raw data, and build surrogates for physics based models. Domain scientists in fields like fluid dynamics, microelectronics and chemistry can automate many of their most difficult and repetitive tasks or improve the design times by use of the faster ML-surrogates. However, modern ML and traditional scientific highperformance computing (HPC) tend to use completely different software ecosystems. While ML frameworks like PyTorch and TensorFlow provide Python APIs, most HPC applications and libraries are written in C++. Direct interoperability between the two languages is possible but is tedious and error-prone. In this work, we show that a compiler-based approach can bridge the gap between ML frameworks and scientific software with less developer effort and better efficiency. We use the MLIR (multi-level intermediate representation) ecosystem to compile a pre-trained convolutional neural network (CNN) in PyTorch to freestanding C++ source code in the Kokkos programming model. Kokkos is a programming model widely used in HPC to write portable, shared-memory parallel code that can natively target a variety of CPU and GPU architectures. Our compiler-generated source code can be directly integrated into any Kokkosbased application with no dependencies on Python or cross-language interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Free fermion entanglement with a semitransparent interface: the effect of graybody factors on entanglement islands

We study the entanglement entropy of free fermions in 2d in the presence of a partially transmitting interface that splits Minkowski space into two half-spaces. We focus on the case of a single interval that straddles the defect, and compute its entanglement entropy in three limits: Perturbing away from the fully transmitting and fully reflecting cases, and perturbing in the amount of asymmetry of the interval about the defect. Using these results within the setup of the Poincaré patch of AdS _2 2 statically coupled to a zero temperature flat space bath, we calculate the effect of a partially transmitting AdS _2 2 boundary on the location of the entanglement island region. The partially transmitting boundary is a toy model for black hole graybody factors. Our results indicate that the entanglement island region behaves in a monotonic fashion as a function of the transmission/reflection coefficient at the interface.

Kruthoff, Jorrit↗
DOE OSTI2014

Summary of NEMO3D Calculations on RedSky

We have been using RedSky to investigate the physics of donor atoms in silicon for use as qubits for quantum computing. Quantum computing promises to dramatically change the performance of certain algorithms; this work is part of a quantum computing project led by Malcolm Carroll. We have investigated the magnitude of energy barriers for transferring electrons between donor centers and to elecrostaticallydefined quantum dots at the silicon oxide interface. Understanding these barriers helps us design structures that we think will be robust to noise and decoherence effects, and will help us understand experimental results as we build preliminary structures. There are only a few other research groups in the world conducting research along these lines. The work has been an important element of understanding the design principles that constrain computing devices at low temperature. We will continue this work in the future, in particular to analyze experimental results we anticipate coming from CINT collaborators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Proximity induced vortices and long-range triplet supercurrents in ferromagnetic Josephson junctions and spin valves

Using a spin-parameterized quasiclassical Keldysh-Usadel technique, we theoretically study supercurrent transport in several types of diffusive ferromagnetic (F)/superconducting (S) configurations with differing magnetization textures. We separate out the even- and odd-frequency components of the supercurrent within the low proximity limit and identify the relative contributions from the singlet and triplet channels. We first consider inhomogeneous one-dimensional Josephson structures consisting of a uniform bilayer magnetic S/F/F/S structure and a trilayer S/F/F/F/S configuration, in which case the outer F layers can have either a uniform or conical texture relative to the central uniform F layer. Our results demonstrate that for supercurrents flowing perpendicular to the F/F interfaces, incorporating a conical texture yields the most effective way to observe the signatures of long-ranged spin-triplet supercurrents. We also consider three different types of finite-sized two-dimensional magnetic structures subjected to an applied magnetic field normal to the junction plane: a S/F/S junction with uniform magnetization texture and two S/F/F/S configurations with differing F/F bilayer arrangements. In one case, the F/F interface is parallel with the S/F junction interfaces while in the other case, the F/F junction is oriented perpendicular to the S/F interfaces. We then discuss the proximity vortices and corresponding spatial maps of currents inside the junctions. For the uniform S/F/S junction, we analytically calculate the magnetic field induced supercurrent and pair potential in both the narrow and wide junction regimes, thus providing insight into the variations in the Fraunhofer diffraction patterns and proximity vortices when transitioning from a wide junction to a narrow one. Our extensive computations demonstrate that the induced long-range spin-triplet supercurrents can deeply penetrate uniform F/F bilayers when spin-singlet supercurrents flow parallel to the F/F interfaces. This is in stark contrast to configurations where a spin-singlet supercurrent flows perpendicular to the F/F interfaces. We pinpoint the origin of the induced triplet and singlet correlations through spatial profiles of the decomposed total supercurrents. We find that the penetration of the long-range spin-triplet supercurrents associated with supercurrents flowing parallel to the F/F interfaces is more pronounced when the thicknesses of the F strips are unequal. Finally, if one of the S terminals is replaced with a finite-sized normal metal, we demonstrate that the corresponding experimentally accessible S/F/F/N spin valve presents an effective platform in which the predicted long-range effects can be effectively generated and probed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Atomistic Time-Domain Simulations of Light-Harvesting and Charge-Transfer Dynamics in Novel Nanoscale Materials for Solar Hydrogen Production.

Funded by the DOE grant (i) we continued to study and analyze the atomistic detail of the electron transfer (ET) across the chromophore-TiO2 interface in Gratzel cell systems for solar hydrogen production. (ii) We extensively investigated the nature of photoexcited states and excited state dynamics in semiconductor quantum dots (QD) designed for photovoltaic applications. (iii) We continued a newly initiated research direction focusing on excited state properties and electron-phonon interactions in nanoscale carbon materials. Over the past year, the results of the DOE funded research were summarized in 3 review articles. 12 original manuscripts were written. The research results were reported in 28 invited talks at conferences and university seminars. 20 invitations were accepted for talks in the near future. 2 symposia at national and international meetings have being organized this year on topics closely related to the DOE funded project, and 2 more symposia have been planned for the near future. We summarized the insights into photoinduced dynamics of semiconductor QDs, obtained from our time-domain ab initio studies. QDs exhibit both molecular and bulk properties. Unlike either bulk or molecular materials, QD properties can be modified continuously by changing QD shape and size. However, the chemical and physical properties of molecular and bulk materials often contradict each other, which can lead to differing viewpoints about the behavior of QDs. For example, the molecular view suggests strong electron-hole and charge-phonon interactions, as well as slow energy relaxation due to mismatch between electronic energy gaps and phonon frequencies. In contrast, the bulk view advocates that the kinetic energy of quantum confinement is greater than electron-hole interactions, that charge-phonon coupling is weak, and that the relaxation through quasi-continuous bands is rapid. By synthesizing the bulk and molecular viewpoints, we clarified the controversies and provided a unified atomistic picture of the nature and dynamics of photoexcited states in semiconductor QDs. We also summarized our recent findings about the photoinduced electron dynamics at the chromophore-semiconductor interfaces from a time-domain ab initio perspective. The interface provides the foundation for a new, promising type of solar cell and presents a fundamentally important case study for several fields, including photo-, electro- and analytical chemistries, molecular electronics, and photography. Further, the interface offers a classic example of an interaction between an organic molecular species and an inorganic bulk material. Scientists employ different concepts and terminologies to describe molecular and solid states of matter, and these differences make it difficult to describe the interface with a single model. At the basic atomistic level of description, however, this challenge can be largely overcome. Recent advances in non-adiabatic molecular dynamics and time-domain density functional theory have created a unique opportunity for simulating the ultrafast, photoinduced processes on a computer very similar to the way that they occur in nature. These state-of-the-art theoretical tools offered a comprehensive picture of a variety of electron transfer processes that occur at the interface, including electron injection from the chromophore to the semiconductor, electron relaxation and delocalization inside the semiconductor, back-transfer of the electron to the chromophore and to the electrolyte, and regeneration of the neutral chromophore by the electrolyte. The ab initio time-domain modeling is particularly valuable for understanding these dynamic features of the ultrafast electron transfer processes, which cannot be represented by a simple rate description. We demonstrated using symmetry adapted cluster theory with configuration interaction (SAC-CI) that charging of small PbSe nanocrystals (NCs) greatly modifies their electronic states and optical excitations. Conduction and valence band transitions that are not available in neutral NCs dominate low energy electronic excitations and show weak optical activity. At higher energies these transitions mix with both single excitons (SEs) and multiple excitons (MEs) associated with transitions across the band-gap. As a result, both SEs and MEs are significantly blue-shifted, and ME generation is drastically hampered. The overall contribution of MEs to the electronic excitations of the charged NCs is small even at very high energies. The calculations supported the recent view that the observed strong dependence of the ME yields on the experimental conditions is likely due to the effects of NC charging. The electron-hole excitonic nature of high energy states was investigated in neutral and charged Si clusters, motivated by the ME generation (MEG) process that is highly debated in photovoltaic literature.

08 HYDROGEN↗
DOE OSTI2020

First-Principles Quantum Transport Modeling of Spin-Transfer and Spin-Orbit Torques in Magnetic Multilayers

A unified approach for computing (i) spin-transfer torque in magnetic trilayers like spin valve and magnetic tunnel junction, where injected charge current flows perpendicularly to interfaces, and (ii) spin-orbit torque in magnetic bilayers of the type ferromagnet/spin-orbit-coupled material, where injected charge current flows parallel to the interface, was reviewed. The experimentally explored and technologically relevant spin-orbit-coupled materials include 5d heavy metals, topological insulators, Weyl semimetals, and transition metal dichalcogenides. This approach requires to construct the torque operator for a given Hamiltonian of the device and the steady-state nonequilibrium density matrix, where the latter is expressed in terms of the nonequilibrium Green’s functions and split into three contributions. Tracing these contributions with the torque operator automatically yields field-like and damping-like components of spin-transfer torque or spin-orbit torque vector, which is particularly advantageous for spin-orbit torque where the direction of these components depends on the unknown-in-advance orientation of the current-driven nonequilibrium spin density in the presence of spin-orbit coupling. Illustrative examples are provided by computing spin-transfer torque in a one-dimensional toy model of a magnetic tunnel junction and realistic Co/Cu/Co spin valve, both of which are described by first-principles Hamiltonians obtained from noncollinear density functional theory calculations, as well as by computing spin-orbit torque in a ferromagnetic layer described by a tight-binding Hamiltonian which includes spin-orbit proximity effect within ferromagnetic monolayers assumed to be generated by the adjacent monolayer transition metal dichalcogenide. In addition, it is shown here how spin-orbit proximity effect, quantified by computing (via first-principles retarded Green’s function) spectral functions and spin textures on monolayers of realistic ferromagnetic material like Co in contact with heavy metal or monolayer transition metal dichalcogenide, can be tailored to enhance the magnitude of spin-orbit torque. Furthermore, errors made in the calculation of spin-transfer torque are quantified when using Hamiltonian from collinear density functional theory, with rigidly rotated magnetic moments to create noncollinear magnetization configurations, instead of proper (but computationally more expensive) self-consistent Hamiltonian obtained from noncollinear density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The Virtual Environment for Reactor Applications (VERA): Design and architecture

VERA, the Virtual Environment for Reactor Applications, is the system of physics capabilities being developed and deployed by the Consortium for Advanced Simulation of Light Water Reactors (CASL). CASL was established for the modeling and simulation of commercial nuclear reactors. VERA consists of integrating and interfacing software together with a suite of physics components adapted and/or refactored to simulate relevant physical phenomena in a coupled manner. VERA also includes the software development environment and computational infrastructure needed for these components to be effectively used. We describe the architecture of VERA from both software and numerical perspectives, along with the goals and constraints that drove major design decisions, and their implications. We explain why VERA is an environment rather than a framework or toolkit, why these distinctions are relevant (particularly for coupled physics applications), and provide an overview of results that demonstrate the use of VERA tools for a variety of challenging applications within the nuclear industry.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Atomic-scale interface engineering of Majorana edge modes in a 2D magnet-superconductor hybrid system

Topological superconductors are predicted to harbor exotic boundary states—Majorana zero-energy modes—whose non-Abelian braiding statistics present a new paradigm for the realization of topological quantum computing. Using low-temperature scanning tunneling spectroscopy, here, we report on the direct real-space visualization of chiral Majorana edge states in a monolayer topological superconductor, a prototypical magnet-superconductor hybrid system composed of nanoscale Fe islands of monoatomic height on a Re(0001)-O(2 × 1) surface. In particular, we demonstrate that interface engineering by an atomically thin oxide layer is crucial for driving the hybrid system into a topologically nontrivial state as confirmed by theoretical calculations of the topological invariant, the Chern number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

An adaptive extended finite element method for the analysis of agglomeration of colloidal particles in a flowing fluid

Direct numerical simulations of the flow-nanoparticle interaction in a colloidal suspension are presented using an extended finite element method (XFEM) in which the dynamics of the nanoparticles is solved in a fully-coupled manner with the flow. The method is capable of accurately describing solid-fluid interfaces without the need of boundary-fitted meshes to investigate the dynamics of particles in complex flows. In order to accurately compute the high interparticle shear stresses and pressures while minimizing computing costs, an adaptive meshing technique is incorporated with the fluid-structure interaction algorithm. The particle-particle interaction at the microscopic level is modeled using the Lennard-Jones (LJ) potential and the corresponding potential parameters are determined by a scaling procedure. The study is relevant to the preparation of inks used in the fabrication of catalyst layers for fuel cells. In this paper, we are particularly interested in investigating agglomeration of the nanoparticles under external shear flow in a sliding bi-periodic Lees-Edwards frame. The results indicate that the external shear has a crucial impact on the structure formation of colloidal particles in a suspension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

TomoPyUI : a user-friendly tool for rapid tomography alignment and reconstruction

The management and processing of synchrotron and neutron computed tomography data can be a complex, labor-intensive and unstructured process. Users devote substantial time to both manually processing their data ( i.e. organizing data/metadata, applying image filters etc. ) and waiting for the computation of iterative alignment and reconstruction algorithms to finish. In this work, we present a solution to these problems: TomoPyUI , a user interface for the well known tomography data processing package TomoPy . This highly visual Python software package guides the user through the tomography processing pipeline from data import, preprocessing, alignment and finally to 3D volume reconstruction. The TomoPyUI systematic intermediate data and metadata storage system improves organization, and the inspection and manipulation tools (built within the application) help to avoid interrupted workflows. Notably, TomoPyUI operates entirely within a Jupyter environment. Herein, we provide a summary of these key features of TomoPyUI , along with an overview of the tomography processing pipeline, a discussion of the landscape of existing tomography processing software and the purpose of TomoPyUI , and a demonstration of its capabilities for real tomography data collected at SSRL beamline 6-2c.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Exploring Applications of Random Walks on Spiking Neural Algorithms

Neuromorphic computing has many promises in the future of computing due to its energy efficient and scalable implementation. Here we extend a neural algorithm that is able to solve the diffusion equation PDE by implementing random walks on neuromorphic hardware. Additionally, we introduce four random walk applications that use this spiking neural algorithm. The four applications currently implemented are: generating a random walk to replicate an image, finding a path between two nodes, finding triangles in a graph, and partitioning a graph into two sections. We then made these four applications available to be implemented on software using a graphical user interface (GUI).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Characterizing Structure-Dependent TiS 2 /Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics

As a promising layered electrode material, TiS 2 -based capacitive deionization (CDI) devices for water desalination have attracted significant attention. However, TiS 2 /H 2 O interfacial features, potentially important for device optimization, remain unidentified. Using Deep Potential Molecular Dynamics (DPMD), we characterized distinct aqueous interfaces introduced by four TiS 2 terminations expected to be present as water intercalates into TiS 2 , namely, Armchair, Zigzag, Zigzag-L, and Zigzag-R. First, we assessed important representative physical properties of the system to validate the deep potentials (DPs). DPMD simulations agree well with experiments and first-principles simulations, suggesting the DPs are accurate and reliable. Subsequent simulations of these TiS 2 /water interfaces revealed how TiS 2 surface termination influences the structure of interfacial water. This effect is most evident in the first and second water layers close to the TiS 2 surface, and more pronounced when spontaneous dissociative adsorption of water occurs. The extent of water dissociation on each surface was evaluated using enhanced sampling. Zigzag-L is the only interface where proton transfer from adsorbed water to TiS 2 surface S atoms is thermodynamically and kinetically favored. The coexistence of surface four-fold-coordinated Ti (Ti 4c ) and one-fold-coordinated S (S 1c ) is found to be essential to making proton transfer feasible on the Zigzag-L surface. Furthermore, remaining unprotonated S 1c atoms can act as good proton acceptors after water dissociation. Thus, TiS 2 with Zigzag-L termination may be a surface to avoid in CDI device construction, given that pH fluctuations adversely affect performance. Furthermore, this work provides new understanding of TiS 2 /H 2 O interfacial features that could aid future design and optimization of TiS 2 -based CDI devices for water desalination.

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

Hybrid discrete/continuum algorithms for stochastic reaction networks

Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker–Planck equation. The Fokker–Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components. The numerical construction at the interface between the discrete and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. The performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Mapping reactive flow patterns in monolithic nanoporous catalysts

The development of high-efficiency porous catalyst membranes critically depends on our understanding of where the majority of the chemical conversions occur within the porous structure. This then requires mapping of chemical reactions and mass transport inside the complex nanoscale architecture of porous catalyst membranes which is a multiscale problem in both the temporal and spatial domains. In order to address this problem, we developed a multiscale mass transport computational framework based on the lattice Boltzmann method that allows us to account for catalytic reactions at the gas–solid interface by introducing a new boundary condition. In good agreement with experiments, the simulations reveal that most catalytic reactions occur near the gas-flow facing side of the catalyst membrane if chemical reactions are fast compared to mass transport within the porous catalyst membrane.

36 MATERIALS SCIENCE↗