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NASA NTRS2015

Low-Altitude Satellite Measurements of Pulsating Auroral Electrons

We present observations from the Defense Meteorological Satellite Program and Reimei satellites, where common-volume high-resolution ground-based auroral imaging data are available. These satellite overpasses of ground-based all-sky imagers reveal the specific features of the electron populations responsible for different types of pulsating aurora modulations. The energies causing the pulsating aurora mostly range from 3 keV to 20 keV but can at times extend up to 30 keV. The secondary, low-energy electrons (<1 keV) are diminished from the precipitating distribution when there are strong temporal variations in auroral intensity. There are often persistent spatial structures present inside regions of pulsating aurora, and in these regions there are secondary electrons in the precipitating populations. The reduction of secondary electrons is consistent with the strongly temporally varying pulsating aurora being associated with field-aligned currents and hence parallel potential drops of up to 1 kV.

imaging↗

NASA NTRS1998

Integrating Cache Performance Modeling and Tuning Support in Parallelization Tools

With the resurgence of distributed shared memory (DSM) systems based on cache-coherent Non Uniform Memory Access (ccNUMA) architectures and increasing disparity between memory and processors speeds, data locality overheads are becoming the greatest bottlenecks in the way of realizing potential high performance of these systems. While parallelization tools and compilers facilitate the users in porting their sequential applications to a DSM system, a lot of time and effort is needed to tune the memory performance of these applications to achieve reasonable speedup. In this paper, we show that integrating cache performance modeling and tuning support within a parallelization environment can alleviate this problem. The Cache Performance Modeling and Prediction Tool (CPMP), employs trace-driven simulation techniques without the overhead of generating and managing detailed address traces. CPMP predicts the cache performance impact of source code level "what-if" modifications in a program to assist a user in the tuning process. CPMP is built on top of a customized version of the Computer Aided Parallelization Tools (CAPTools) environment. Finally, we demonstrate how CPMP can be applied to tune a real Computational Fluid Dynamics (CFD) application.

Waheed, Abdul↗

DOE OSTI2019

Energetic Substantiation of the Formation of Ytterbium Dimers in Single Forsterite Crystals

A structural computer simulation of ytterbium-containing forsterite crystals has been carried out. Atomistic simulation is performed using the GULP 4.1 software package (General Utility Lattice Program). Different mechanisms of ytterbium dissolution in forsterite crystals are considered, and the dissolution energies of isolated defects, as well as charged and neutral clusters of various configurations, are calculated. The results of the calculation manifest that the formation of ytterbium clusters with a magnesium vacancy gives a significant gain in the dissolution energy. The formation of neutral clusters (dimers) in the M1 site (Yb{sub Mg1}ν{sub Mg1}Yb{sub Mg1}) leads to an energy reduction by 1.7 eV compared with the statistical distribution of defects. As a result of simulation, it is shown the energetic substantiation of the formation of ytterbium dimers in forsterite crystals. A model of the most energetically favorable center in the M1 site is proposed—a dimer, consisting of a pair of trivalent ytterbium ions with a magnesium vacancy between them, forming a chain parallel to the crystallographic axis c.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

CG-Kit: Code Generation Toolkit for performant and maintainable variants of source code applied to Flash-X hydrodynamics simulations

CG-Kit is a new Code Generation tool-Kit that we have developed as a part of the solution for portability and maintainability for multiphysics computing applications. The development of CG-Kit is rooted in the urgent need created by the shifting landscape of high-performance computing platforms and the algorithmic complexities of a particular large-scale multiphysics application: Flash-X. To efficiently use computing resources on a heterogeneous node, an application must have a map of computation to resources and a mechanism to move the data and computation to the resources according to the map. Most existing performance portability solutions are focussed on abstracting the expression of computations so that a unified source code can be specialized to run on different resources. However, such an approach is insufficient for a code like Flash-X, which has a multitude of code components that can be assembled in various permutations and combinations to form different instances of applications. Similar challenges apply to any code that has composability, where a single specified way of apportioning work among devices may not be optimal. Additionally, use cases arise where the optimal control flow of computation may differ for different devices while the underlying numerics remain identical. This combination leads to unique challenges including handling an existing large code base in Fortran and/or C/C++, subdivision of code into a great variety of units supporting a wide range of physics and numerical methods, different parallelization techniques for distributed and shared memory systems and accelerator devices, and heterogeneity of computing platforms requiring coexisting variants of parallel algorithms. All of these challenges demand that scientific software developers apply existing knowledge about domain applications, algorithms, and computing platforms to determine custom abstractions and granularity for code generation. There is a critical lack of tools to tackle those problems. CG-Kit is designed to fill this gap by providing a user with the ability to express their desired control flow and computation-to-resource map in the form a pseudocode-like recipe. It consists of standalone tools that can be combined into highly specific and, we argue, highly effective portability and maintainability toolchains. Here we present the design of our new tools: parametrized source trees, control flow graphs, and recipes. The tools are implemented in Python. They are agnostic to the programming language of the source code targeted for code generation. In conclusion, we demonstrate the capabilities of the toolkit with two examples, first, multithreaded variants of the basic AXPY operation, and second, variants of parallel algorithms within a hydrodynamics solver, called Spark, from Flash-X that operates on block-structured adaptive meshes.

Algorithmic portability↗

NASA NTRS1973

BUCLASP 3: A computer program for stresses and buckling of heated composite stiffened panels and other structures, user's manual

The use of the computer program BUCLASP3 is described. The code is intended for thermal stress and instability analyses of structures such as unidirectionally stiffened panels. There are two types of instability analyses that can be effected by PAINT; (1) thermal buckling, and (2) buckling due to a specified inplane biaxial loading. Any structure that has a constant cross section in one direction, that may be idealized as an assemblage of beam elements and laminated flat and curved plate strip-elements can be analyzed. The two parallel ends of the panel must be simply supported, whereas arbitrary elastic boundary conditions may be imposed along any one or both external longitudinal side. Any variation in the temperature rise (from ambient) through the cross section of a panel is considered in the analyses but it must be assumed that in the longitudinal direction the temperature field is constant. Load distributions for the externally applied inplane biaxial loads are similar in nature to the permissible temperature field.

Tripp, L. L.↗

NASA NTRS1985

Changes in the distribution of plastids and endoplasmic reticulum during cellular differentiation in root caps of Zea mays

In calyptrogen cells of Zea mays, proplastids are distributed randomly throughout the cell, and the endoplasmic reticulum (ER) is distributed parallel to the cell walls. The differentiation of calyptrogen cells into columella statocytes is characterized by the following sequential events: (1) formation of ER complexes at the distal and proximal ends of the cell, (2) differentiation of proplastids into amyloplasts, (3) sedimentation of amyloplasts onto the distal ER complex, (4) breakdown of the distal ER complex and sedimentation of amyloplasts to the bottom of the cell, and (5) formation of sheets of ER parallel to the longitudinal cell walls. Columella statocytes located in the centre of the cap each possess 4530 +/- 780 micrometers2 of ER surface area, an increase of 670 per cent over that of calyptrogen cells. The differentiation of peripheral cells correlates positively with (1) the ER becoming arranged in concentric sheets, (2) amyloplasts and ER becoming randomly distributed, and (3) a 280 per cent increase in ER surface area over that of columella statocytes. These results are discussed relative to graviperception and mucilage secretion, which are functions of columella and peripheral cells, respectively.

NASA Discipline Number 40-10↗

DOE OSTI2017

Integration of Titan supercomputer at OLCF with ATLAS Production System

The PanDA (Production and Distributed Analysis) workload management system was developed to meet the scale and complexity of distributed computing for the ATLAS experiment. PanDA managed resources are distributed worldwide, on hundreds of computing sites, with thousands of physicists accessing hundreds of Petabytes of data and the rate of data processing already exceeds Exabyte per year. While PanDA currently uses more than 200,000 cores at well over 100 Grid sites, future LHC data taking runs will require more resources than Grid computing can possibly provide. Additional computing and storage resources are required. Therefore ATLAS is engaged in an ambitious program to expand the current computing model to include additional resources such as the opportunistic use of supercomputers. In this paper we will describe a project aimed at integration of ATLAS Production System with Titan supercomputer at Oak Ridge Leadership Computing Facility (OLCF). Current approach utilizes modified PanDA Pilot framework for job submission to Titan's batch queues and local data management, with lightweight MPI wrappers to run single node workloads in parallel on Titan's multi-core worker nodes. It provides for running of standard ATLAS production jobs on unused resources (backfill) on Titan. The system already allowed ATLAS to collect on Titan millions of core-hours per month, execute hundreds of thousands jobs, while simultaneously improving Titans utilization efficiency. We will discuss the details of the implementation, current experience with running the system, as well as future plans aimed at improvements in scalability and efficiency.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Integration of Titan supercomputer at OLCF with ATLAS Production System

Megino, F. Barreiro↗

DOE OSTI2021

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Production Application Performance Data Streaming for System Monitoring

In this article, we present an approach to streaming collection of application performance data. Practical application performance tuning and troubleshooting in production high-performance computing (HPC) environments requires an understanding of how applications interact with the platform, including (but not limited to) parallel programming libraries such as Message Passing Interface (MPI). Several profiling and tracing tools exist that collect heavy runtime data traces either in memory (released only at application exit) or on a file system (imposing an I/O load that may interfere with the performance being measured). Although these approaches are beneficial in development stages and post-run analysis, a systemwide and low-overhead method is required to monitor deployed applications continuously. This method must be able to collect information at both the application and system levels to yield a complete performance picture. In our approach, an application profiler collects application event counters. A sampler uses an efficient inter-process communication method to periodically extract the application counters and stream them into an infrastructure for performance data collection. We implement a tool-set based on our approach and integrate it with the Lightweight Distributed Metric Service (LDMS) system, a monitoring system used on large-scale computational platforms. LDMS provides the infrastructure to create and gather streams of performance data in a low overhead manner. We demonstrate our approach using applications implemented with MPI, as it is one of the most common standards for the development of large-scale scientific applications. We utilize our tool-set to study the impact of our approach on an open source HPC application, Nalu. Our tool-set enables us to efficiently identify patterns in the behavior of the application without source-level knowledge. We leverage LDMS to collect system-level performance data and explore the correlation between the system and application events. Finally, we demonstrate how our tool-set can help detect anomalies with a low latency. We run tests on two different architectures: a system enabled with Intel Xeon Phi and another system equipped with Intel Xeon processor. Our overhead study shows our method imposes at most 0.5% CPU usage overhead on the application in realistic deployment scenarios.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

INTEGRATION OF FLEX EQUIPMENT AND OPERATOR ACTIONS IN PLANT FORCE-ON-FORCE MODELS WITH DYNAMIC RISK ASSESSMENT

The overall operation and maintenance cost to protect nuclear power plants accounts for approximately 7% of the total cost of power generation, with labor accounting for half of this cost. In the current research, from interaction with utilities and other stakeholders, it was determined that physical security forces account for nearly 20% of the entire workforce at several nuclear power plants. Labor costs continue to rise in the U.S., so any measures to reduce the cost of operating a nuclear power plant will need to include a reduction in labor. The physical security pathway within the DOE’s Light Water Reactor Sustainability program aims to lower the cost of physical security through directed research into modeling and simulation, application of advanced sensors or deployment of advanced weapons. This report presents a modeling and simulation framework for integrating Diverse and Flexible Mitigation Capability (FLEX) portable equipment performance with Force on Force models of a plant’s physical security posture. The generic framework is described in detail, followed by a case study of modeling an adversarial attack aimed at causing a radiological release by sabotaging the plant’s power supply and its ultimate heat sink capabilities at a hypothetical nuclear power plant. Two different FLEX deployment strategies, series and parallel, are modeled with distinct timelines. The results of the adversarial attack modeled in a commercial Force on Force tool are integrated with the FLEX deployment model in INL’s dynamic modeling tool EMRALD. Monte Carlo simulation is used to model the distribution of the timeline in FLEX deployment strategies. The results demonstrate that, even in the extreme case of a successful adversarial attack, deployment of FLEX equipment can result in a significantly high likelihood of preventing radiological release. The modeling and simulation framework integrating FLEX equipment with Force on Force models enables the nuclear power plants to credit FLEX portable equipment in the plant security posture, resulting in an efficient and optimized physical security.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Fault-Tolerant and Elastic Streaming MapReduce with Decentralized Coordination

The MapReduce programming model, due to its simplicity and scalability, has become an essential tool for processing large data volumes in distributed environments. Recent Stream Processing Systems (SPS) extend this model to provide low-latency analysis of high-velocity continuous data streams. However, integrating MapReduce with streaming poses challenges: first, the runtime variations in data characteristics such as data-rates and key-distribution cause resource overload, that inturn leads to fluctuations in the Quality of the Service (QoS); and second, the stateful reducers, whose state depends on the complete tuple history, necessitates efficient fault-recovery mechanisms to maintain the desired QoS in the presence of resource failures. We propose an integrated streaming MapReduce architecture leveraging the concept of consistent hashing to support runtime elasticity along with locality-aware data and state replication to provide efficient load-balancing with low-overhead fault-tolerance and parallel fault-recovery from multiple simultaneous failures. Our evaluation on a private cloud shows up to 2:8 improvement in peak throughput compared to Apache Storm SPS, and a low recovery latency of 700 -1500 ms from multiple failures.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1986

CID-720 aircraft high-environment flight instrumentation system

The high-environment flight instrumentation system was designed to acquire Langley's structural response data during the full scale transport-controlled impact demonstration test. There was only one opportunity for data acquisition. Thus, a high reliability and crashworthy design approach was implemented. The approach featured multi-level redundancy and a vigorous quality assurance testing program. Complying with an accelerated schedule, the instrumentation system was developed, tested and shipped within 18 months to Dryden Flight Research Facility. The flight instrumentation system consists of two autonomous data systems, DAS #1 and #2, and an excellent checkout subsystem. Each data system is partitioned into four pallets. The system was designed to operate on manned and unmanned flights. There are 176 data channels per data system. These channels are sequentially sampled and encoded into 1 megabit/sec pulse code modulation (PCM) data signal. To increase the probability of success, a special PCM distribution subsystem was developed. This subsystem distributes the PCM signal to two transmitters, one delay memory, and eight recorder tracks. The data on four of these trackes was digitally delayed approximately 300 msec to maximize data acquisition during impact. Therefore each data system's data is redundantly recorded onboard and on the ground. There are two time code generators. Parallel time from each is encoded into both data systems. Serial time from each is redundantly recorded on both onboard recorders. Instrumentation power is independent of aircraft power and self-contained.

Calloway, R. S.↗

NASA NTRS2008

Re-Engineering the Tropical Rainfall Measuring Mission (TRMM) Satellite Utilizing Goddard Space Flight Center (GSFC) Mission Services Center (GMSEC) Middleware Based Technology to Enable Lights Out Operations and Autonomous Re-Dump of Lost Telemetry Data

The Tropical Rainfall Measuring Mission (TRMM) spacecraft was launched in November of 1996 in order to obtain unique three dimensional radar cross sectional observations of cloud structures with particular interest in hurricanes. The TRMM mission life was recently extended with current estimates that operations will continue through the 2012-2013 timeframe. Faced with this extended mission profile, the project has embarked on a technology refresh and re-engineering effort. TRMM has recently implemented a re-engineering effort to expand a middleware based messaging architecture to enable fully redundant lights-out of flight operations activities. The middleware approach is based on the Goddard Mission Services Evolution Center (GMSEC) architecture, tools and associated open-source Applications Programming Interface (API). Middleware based messaging systems are useful in spacecraft operations and automation systems because private node based knowledge (such as that within a telemetry and command system) can be broadcast on the middleware messaging bus and hence enable collaborative decisions to be made by multiple subsystems. In this fashion, private data is made public and distributed within the local area network and multiple nodes can remain synchronized with other nodes. This concept is useful in a fully redundant architecture whereby one node is monitoring the processing of the 'prime' node so that in the event of a failure the backup node can assume operations of the prime, without loss of state knowledge. This paper will review and present the experiences, architecture, approach and lessons learned of the TRMM re-engineering effort centered on the GMSEC middleware architecture and tool suite. Relevant information will be presented that relates to the dual redundant parallel nature of the Telemetry and Command (T and C) and Front-End systems and how these systems can interact over a middleware bus to achieve autonomous operations including autonomous commanding to recover missing science data during the same spacecraft contact.

Marius, Julio L.↗

NASA NTRS1996

Particle/Continuum Hybrid Simulation in a Parallel Computing Environment

The objective of this study was to modify an existing parallel particle code based on the direct simulation Monte Carlo (DSMC) method to include a Navier-Stokes (NS) calculation so that a hybrid solution could be developed. In carrying out this work, it was determined that the following five issues had to be addressed before extensive program development of a three dimensional capability was pursued: (1) find a set of one-sided kinetic fluxes that are fully compatible with the DSMC method, (2) develop a finite volume scheme to make use of these one-sided kinetic fluxes, (3) make use of the one-sided kinetic fluxes together with DSMC type boundary conditions at a material surface so that velocity slip and temperature slip arise naturally for near-continuum conditions, (4) find a suitable sampling scheme so that the values of the one-sided fluxes predicted by the NS solution at an interface between the two domains can be converted into the correct distribution of particles to be introduced into the DSMC domain, (5) carry out a suitable number of tests to confirm that the developed concepts are valid, individually and in concert for a hybrid scheme.

Baganoff, Donald↗

DOE OSTI2022

Profiling the BLAST bioinformatics application for load balancing on high-performance computing clusters

Abstract Background The Basic Local Alignment Search Tool (BLAST) is a suite of commonly used algorithms for identifying matches between biological sequences. The user supplies a database file and query file of sequences for BLAST to find identical sequences between the two. The typical millions of database and query sequences make BLAST computationally challenging but also well suited for parallelization on high-performance computing clusters. The efficacy of parallelization depends on the data partitioning, where the optimal data partitioning relies on an accurate performance model. In previous studies, a BLAST job was sped up by 27 times by partitioning the database and query among thousands of processor nodes. However, the optimality of the partitioning method was not studied. Unlike BLAST performance models proposed in the literature that usually have problem size and hardware configuration as the only variables, the execution time of a BLAST job is a function of database size, query size, and hardware capability. In this work, the nucleotide BLAST application BLASTN was profiled using three methods: shell-level profiling with the Unix “time” command, code-level profiling with the built-in “profiler” module, and system-level profiling with the Unix “gprof” program. The runtimes were measured for six node types, using six different database files and 15 query files, on a heterogeneous HPC cluster with 500+ nodes. The empirical measurement data were fitted with quadratic functions to develop performance models that were used to guide the data parallelization for BLASTN jobs. Results Profiling results showed that BLASTN contains more than 34,500 different functions, but a single function, RunMTBySplitDB, takes 99.12% of the total runtime. Among its 53 child functions, five core functions were identified to make up 92.12% of the overall BLASTN runtime. Based on the performance models, static load balancing algorithms can be applied to the BLASTN input data to minimize the runtime of the longest job on an HPC cluster. Four test cases being run on homogeneous and heterogeneous clusters were tested. Experiment results showed that the runtime can be reduced by 81% on a homogeneous cluster and by 20% on a heterogeneous cluster by re-distributing the workload. Discussion Optimal data partitioning can improve BLASTN’s overall runtime 5.4-fold in comparison with dividing the database and query into the same number of fragments. The proposed methodology can be used in the other applications in the BLAST+ suite or any other application as long as source code is available.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1987

The 1987 RIACS annual report

The Research Institute for Advanced Computer Science (RIACS) was established at the NASA Ames Research Center in June of 1983. RIACS is privately operated by the Universities Space Research Association (USRA), a consortium of 64 universities with graduate programs in the aerospace sciences, under several Cooperative Agreements with NASA. RIACS's goal is to provide preeminent leadership in basic and applied computer science research as partners in support of NASA's goals and missions. In pursuit of this goal, RIACS contributes to several of the grand challenges in science and engineering facing NASA: flying an airplane inside a computer; determining the chemical properties of materials under hostile conditions in the atmospheres of earth and the planets; sending intelligent machines on unmanned space missions; creating a one-world network that makes all scientific resources, including those in space, accessible to all the world's scientists; providing intelligent computational support to all stages of the process of scientific investigation from problem formulation to results dissemination; and developing accurate global models for climatic behavior throughout the world. In working with these challenges, we seek novel architectures, and novel ways to use them, that exploit the potential of parallel and distributed computation and make possible new functions that are beyond the current reach of computing machines. The investigation includes pattern computers as well as the more familiar numeric and symbolic computers, and it includes networked systems of resources distributed around the world. We believe that successful computer science research is interdisciplinary: it is driven by (and drives) important problems in other disciplines. We believe that research should be guided by a clear long-term vision with planned milestones. And we believe that our environment must foster and exploit innovation. Our activities and accomplishments for the calendar year 1987 and our plans for 1988 are reported.

Source record↗

DOE OSTI2019

Adsorption and Reaction of Methanol on Anatase TiO2(101) Single Crystals and Faceted Nanoparticles

Anatase TiO2 is used extensively in a wide range of heterogeneous and photocatalysis processes. As such, understanding its interactions with prototypical organics such as methanol is of high importance. In this study, we employ a cross-disciplinary approach and study adsorption and dissociation of methanol on the (101) surfaces of anatase TiO2 single crystals (SCs) and faceted nanoparticles (F-NPs). While scanning tunneling microscopy was used to follow the spatial distribution of adsorbed methanol molecules and methoxy and hydroxy species on SC TiO2(101), comparative temperature programmed desorption and infrared reflection absorption spectroscopy measurements were performed on both SC and F-NP TiO2(101). We find that adsorption of molecular methanol at 80 K on SC TiO2(101) leads to the formation of chains along the titania rows. These chains are metastable and fall apart upon annealing due to the repulsion of neighboring molecules. Further, we find that on SC TiO2(101) methanol deprotonates to produce neighboring methoxy and hydroxyl groups following the annealing of high coverages to room temperature (RT). The coverage of methoxy and hydroxyl groups can be increased with repeated adsorption and annealing cycles, and the annealing above room temperature leads to the recombinative desorption of methanol. On F-NP TiO2(101) surfaces, we find that methanol adsorbs both molecularly and dissociatively at RT. With increasing temperature, molecularly adsorbed methanol gradually converts to methoxy. Therefore, parallel behavior in adsorption and surface reaction is found on both SC and F-NP TiO2(101). An added layer of complexity for the latter is that Ti-OH groups on the nanoparticle surfaces, likely associated with defects, also play an important role in methanol adsorption and surface reaction.

oxides, alcohols, adsorption, scanning, tunneling,↗