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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 OSTI2023

EXCHANGE Campaign 1: A Community-Driven Baseline Characterization of Soils, Sediments, and Water Across Coastal Gradients

The EXploration of Coastal Hydrobiogeochemistry Across a Network of Gradients and Experiments (EXCHANGE) program is a consortium of scientists working together to improve our understanding of how the two-way exchange of water between estuaries or large lake lacustuaries and the terrestrial landscape influence the state and function of ecosystems across the coastal interface. EXCHANGE Campaign 1 (EC1) focuses on the spatial variation in biogeochemical structure and function at the coastal terrestrial-aquatic interface (TAI). In the Fall of 2021, the EXCHANGE Consortium gathered samples from 52 TAIs. Samples collected from EC1 were analyzed for bulk geochemical parameters, bulk physicochemical parameters, organic matter characteristics, and redox-sensitive elements.Please download ec1_README.pdf for a complete list of available data in each .zip folder, package version history, and detailed information about the project. This README will serve as the central place for EC1 Data Package updates. Experimental setup and v1 methods are documented in Myers-Pigg and Pennington et al., 2023 (https://doi.org/10.1038/s41597-023-02548-7).EC1 Data Package Structure:ec1_README.pdfec1_methods.pdfec1_metadata_v3.zip...ec1_dd.csv...ec1_flmd.csv...ec1_sample_catalog.csv...ec1_metadata_kitlevel.csv...ec1_metadata_collectionlevel.csv...ec1_data_collectionlevel.csv...ec1_igsn_metadata.csvec1_soil_v3.zipec1_sediment_v3.zipec1_water_v3.zipec1_processingscripts_v3.zipThis data package is on v3 and was originally published May 2023 (v1). Subsequent updates will be published here with new version numbers. Please see the Change History section in ec1_README.pdf for detailed changes.---Acknowledging EXCHANGE: General Support and Data Product UseWe ask that users of EXCHANGE data add the following acknowledgement when publishing data in scholarly articles and data repositories:"This research is based on work supported by COMPASS-FME, a multi-institutional project supported by the U.S. Department of Energy, Office of Science, Biological and Environmental Research as part of the Environmental System Science Program."

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Recommendations for Secure Transport: Material Conveyance Physical Protection Technology

Nuclear material is at higher risk of theft and sabotage during transport than during any other phase of the nuclear fuel lifecycle. Nuclear materials are transported in the public domain where adversaries have an upper hand by taking advantage of the time and location of the theft or sabotage attempt. As such, even modest threat profiles for transport of nuclear and radioactive material can require substantial detection and delay measures to support timely response. Conveyance tracking augmented with technology that improves on-the-scene situational awareness at a remote monitoring center has been adopted as a de-facto standard approach for transportation security. At present, the extended tracking and situational awareness capabilities needed for a nuclear material shipment, as is provided by the purpose designed, Transportation – Security, Tracking and Reporting (T-STAR) System, do not exist in a single commercial off-the-shelf (COTS) solution. Typically, the COTS systems that excel in one area are deficient in other areas, presenting challenges to designing well-rounded, robust systems. Still, COTS solutions can offer the basic set of tracking and situational awareness capabilities by indicating last update time, current location, and route taken. By incorporating vehicle and driver performance measures via the vehicle’s controller area network (CAN bus) and video alongside other data streams allows telemetry and other shipment information to be assessed in novel ways.This paper describes the operation, capabilities and features of various conveyance protection systems and approaches, assesses emerging technologies and how they could be used through a unified interface, and enumerates additional ways to provide early detection using vehicle, onboard technologies, effective delay technologies and approaches and simple equipment to improve protection during transport.

Shannon, Michael↗
DOE OSTI2020

ASCENDS: Advanced data SCiENce toolkit for Non-Data Scientists

Recently, advances in machine learning and artificial intelligence have been playing more and more critical roles in a wide range of areas. For the last several years, industries have shown that how learning from data, identifying patterns and making decisions with minimal human intervention can be extremely useful to their business (e.g., image classification, recommending a product to a customer, finding friends in a social network, predicting customers actions, etc.). These success stories have been motivating scientists who study physics, chemistry, materials, medicine, and many other subjects, to explore a new pathway of utilizing machine learning techniques like regression and classification for their scientific activities. However, most existing machine learning tools, systems, and methodologies have been developed for programming experts but not for scientists (or any users) who have no or little knowledge of programming. ASCENDS is a toolkit that is developed to assist scientists (or any persons) who want to use their data for machine learning tasks, more specifically, correlation analysis, regression, and classification. ASCENDS does not require programming skills. Instead, it provides a set of simple but powerful CLI (Command Line Interface) and GUI (Graphic User Interface) tools for non-data scientists to be able to intuitively perform advanced data analysis and machine learning techniques. ASCENDS has been implemented by wrapping around opensource software including Keras, TensorFlow, and scikit-learn.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Nanostructured Electrolytes for Stable Lithium Electrodeposition in Secondary Batteries

Secondary batteries based on lithium are the most significant energy storage technology for contemporary portable devices. The lithium ion battery (LIB) in widespread commercial use today is a compromise technology. It compromises high energy, high power, and design flexibility for long cell operating lifetimes and safety. Materials science, transport phenomena, and electrochemistry in the electrodes and electrolyte that constitute such batteries are areas of active study worldwide because significant improvements in storage capacity and cell lifetime are required to meet new demands, including the electrification of transportation and for powering emerging autonomous aircraft and robotics technologies. By replacing the carbonaceous host material used as the anode in an LIB with metallic lithium, rechargeable lithium metal batteries (LMBs) with higher storage capacity and compatibility with low-cost, high-energy, unlithiated cathodes such as sulfur, manganese dioxide, carbon dioxide, and oxygen become possible. Large-scale, commercial deployment of LMBs are today limited by safety concerns associated with unstable electrodeposition and lithium dendrite formation during cell recharge. LMBs are also limited by low cell operating lifetimes due to parasitic chemical reactions between the electrode and electrolyte. These concerns are greater in rechargeable batteries that utilize other, more earth abundant metals such as sodium and to some extent even aluminum. Inspired by early theoretical works, various strategies have been proposed for alleviating dendrite proliferation in LMBs. A commonly held view among these early studies is that a high modulus, solid-state electrolyte that facilitates fast ion transport, is nonflammable, and presents a strong-enough physical barrier to dendrite growth is a requirement for any commercial LMB. Unfortunately, poor room-temperature ionic conductivity, challenging processing, and the high cost of ceramic electrolytes that meet the modulus and stability requirements have to date proven to be insurmountable obstacles to progress. In this Account, we first review recent advances in continuum theory for dendrite growth and proliferation during metal electrodeposition. We show that the range of options for designing electrolytes and separators that stabilize electrodeposition is now substantially broader than one might imagine from previous literature accounts. In particular, separators designed at the nanoscale to constrain ion transport on length scales below a theory-defined cutoff, and structured electrolytes in which a fraction of anions are permanently immobilized to nanoparticles, to a polymer network or ceramic membrane are considered particularly promising for their ability to stabilize electrodeposition of lithium metal without compromising ionic conductivity or room temperature battery operation. Furthermore, we review recent progress in designing surface passivation films for metallic lithium that facilitate fast deposition of lithium at the electrolyte/electrode interface and at the same time protect the lithium from parasitic side reactions with liquid electrolytes. An enticing finding from both theory and experiment is that simple film-forming halide salt additives in a conventional liquid electrolyte can substantially extend the lifetime and safety of LMBs.

25 ENERGY STORAGE↗
DOE OSTI2018

Programmable design of orthogonal protein heterodimers

Specificity of interactions between two DNA strands, or between protein and DNA, is often achieved by varying bases or side chains coming off the DNA or protein backbone—for example, the bases participating in Watson–Crick pairing in the double helix, or the side chains contacting DNA in TALEN–DNA complexes. By contrast, specificity of protein–protein interactions usually involves backbone shape complementarity1, which is less modular and hence harder to generalize. Coiled-coil heterodimers are an exception, but the restricted geometry of interactions across the heterodimer interface (primarily at the heptad a and d positions2) limits the number of orthogonal pairs that can be created simply by varying side-chain interactions3,4. Here we show that protein–protein interaction specificity can be achieved using extensive and modular side-chain hydrogen-bond networks. We used the Crick generating equations5 to produce millions of four-helix backbones with varying degrees of supercoiling around a central axis, identified those accommodating extensive hydrogen-bond networks, and used Rosetta to connect pairs of helices with short loops and to optimize the remainder of the sequence. Of 97 such designs expressed in Escherichia coli, 65 formed constitutive heterodimers, and the crystal structures of four designs were in close agreement with the computational models and confirmed the designed hydrogen-bond networks. In cells, six heterodimers were fully orthogonal, and in vitro—following mixing of 32 chains from 16 heterodimer designs, denaturation in 5 M guanidine hydrochloride and reannealing—almost all of the interactions observed by native mass spectrometry were between the designed cognate pairs. The ability to design orthogonal protein heterodimers should enable sophisticated protein-based control logic for synthetic biology, and illustrates that nature has not fully explored the possibilities for programmable biomolecular interaction modalities.

Chen, Zibo↗
DOE OSTI2022

An MLIR-based Compiler Flow for System-Level Design and Hardware Acceleration

The generation of custom hardware accelerators for applications implemented within high-level productive programming frameworks requires considerable manual effort. To automate this process, we introduce \sodaopt, a compiler tool that extends the MLIR infrastructure. \sodaopt automatically searches, outlines, tiles, and pre-optimizes relevant code regions to generate high-quality accelerators through high-level synthesis. \sodaopt can support any high-level programming framework and domain-specific language that interface with the MLIR infrastructure. By leveraging MLIR, \sodaopt solves compiler optimization problems with specialized abstractions. Backend synthesis tools connect to \sodaopt through progressive intermediate representation lowerings. \sodaopt interfaces to a design space exploration engine to identify the combination of compiler optimization passes and options that provides high-performance generated designs for different backends and targets. We demonstrate the practical applicability of the compilation flow by exploring the automatic generation of accelerators for deep neural networks operators outlined at arbitrary granularity and by combining outlining with tiling on large convolution layers. Experimental results with kernels from the PolyBench benchmark show that \sodaopt high-level optimizations improve execution delays of synthesized accelerators up to 60x. We also show that for the selected kernels, our solution outperforms the current of state-of-the art in more than 70% of the benchmarks and provides better average speedup in 55% of them.

Bohm Agostini, Nicolas↗
DOE OSTI2024

Morphological Evolution and Dealloying During Corrosion of Ni20Cr (wt.%) in Molten FLiNaK Salts

The dealloying corrosion behavior of the FCC Ni20Cr (wt%) in molten LiF-NaF-KF (FLiNaK) salts at 600 °C under varying applied potentials was investigated. Using in-operando electrochemical techniques and a multi-modal suite of characterization methods, we connect electrochemical potential, thermodynamic stability, and electro-dissolution kinetics to the corrosion morphologies. Notably, under certain potential regimes, a micron-scale bicontinuous structure, characterized by a network of interconnected pores and ligaments riched with the composition of the more noble (MN) element, becomes prominent. At other potentials both MN and less noble (LN) elements dealloy but at different rates. The dealloying process consists of lattice and grain boundary diffusion of Cr to the metal/salt interface, interphase Cr oxidation, accompanied by surface diffusion of Ni to form interconnected ligaments. At higher potentials, the bicontinuous porous structure undergoes further surface coarsening. Concurrently, Cr(II), Cr(III), and Ni(II) begin to dissolve, with the dissolution of Ni occurring at a significantly slower rate. When solid-state transport of Cr is exceeded by the interfacial rates, dealloying depths are limited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Multifactor Experiment and Model Integration to Determine the Regional Vulnerability of Permafrost Carbon to Climate Change. Final report

The major research goal of this project was to understand and quantify the fate of carbon stored in permafrost ecosystems using a combination of field and laboratory experiments to measure and model isotope ratios and carbon fluxes in a tundra ecosystem exposed to experimental warming. Field measurements centered on a two-factor experimental warming to increase air and soil temperatures alone, and in combination, at a tundra field site in Alaska. A second manipulation of water table was embedded within the warming treatment such that both major environmental factors (temperature, moisture) controlling ecosystem carbon dynamics were experimentally altered. The experiment was interfaced with modeling activities using both data assimilation and forward modeling approaches. Models were used to make forecasts of ecosystem carbon dynamics beyond the time frame and environmental space of the experiment itself. These results were linked with ongoing synthesis and model intercomparison activities through the Permafrost Carbon Network, which led to additional synthesis publications as a result of collaboration and data sharing from this project. As key outcomes, this project has produced new papers published in the peer-reviewed literature, archived datasets used for model-data intercomparisons, trained graduate students and postdoctoral researchers, and has raised awareness about the vulnerability of permafrost carbon to a wider audience.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Using ASCEM modeling and visualization to inform stakeholders of contaminant plume evolution and remediation efficacy at F-Basin Savannah river, SC - 15156

Communication with stakeholders, regulatory agencies, and the public is an essential part of implementing different remediation and monitoring activities, and developing site closure strategies at contaminated sites. Modeling of contaminant plume evolution plays a critical role in estimating the benefit, cost, and risk of particular options. At the same time, effective visualization of monitoring data and modeling results are particularly important for conveying the significance of the results and observations. In this paper, we present the results of the Advanced Simulation Capability for Environmental Management (ASCEM) project, including the discussion of the capabilities of newly developed ASCEM software package, along the its application to the F-Area Seepage Basins located in the U.S. Department of Energy Savannah River Site (SRS). ASCEM software includes state-of-the-art numerical methods for simulating complex flow and reactive transport, as well as various tool-sets such as a graphical user interface (GUI), visualization, data management, uncertainty quantification, and parameter estimation. Using this software, we have developed an advanced visualization of tritium plume migration coupled with a data management system, and simulated a three-dimensional model of flow and plume evolution on a high-performance computing platform. We evaluated the effect of engineered flow barriers on a nonreactive tritium plume, through advanced plume visualization and modeling of tritium plume migration. In addition, we developed a geochemical reaction network to describe complex geochemical processes at the site, and evaluated the impact of coupled hydrological and geochemical heterogeneity. These results are expected to support SRS's monitoring activities and operational decisions. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Mediated electrochemistry for redox-based biological targeting: entangling sensing and actuation for maximizing information transfer

Biology and electronics are both expert at receiving, analyzing, and responding to information, yet they use entirely different information processing paradigms. Biology processes information using networks that are intrinsically molecular while electronics process information through circuits that control the flow of electrons. There is great interest in coupling the molecular logic of biology with the electronic logic of technology, and we suggest that redox (reduction-oxidation) is a uniquely-suited modality for interfacing biology with electronics. Specifically, redox is a native biological modality and is accessible to electronics through electrodes. Here, we summarize recent advances in mediated electrochemistry to direct information transfer into biological systems intentionally altering function, exposing it for more advanced interpretation, which can dramatically expand the biotechnological toolbox.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Scaling the PuNDIT project for wide area deployments

In today’s world of distributed scientific collaborations, there are many challenges to providing reliable inter-domain network infrastructure. Network operators use a combination of active monitoring and trouble tickets to detect problems, but these are often ineffective at identifying issues that impact wide-area network users. Additionally, these approaches do not scale to wide area inter-domain networks due to unavailability of data from all the domains along typical network paths. The Pythia Network Diagnostic InfrasTructure (PuNDIT) project aims to create a scalable infrastructure for automating the detection and localization of problems across these networks. The project goal is to gather and analyze metrics from existing perfSONAR monitoring infrastructures to identify the signatures of possible problems, locate affected network links, and report them to the user in an intuitive fashion. Simply put, PuNDIT seeks to convert complex network metrics into easily understood diagnoses in an automated manner. We present our progress in creating the PuNDIT system and our status in developing, testing and deploying PuNDIT. We report on the project progress to-date, describe the current implementation architecture and demonstrate some of the various user interfaces it will support. We close by discussing the remaining challenges and next steps and where we see the project going in the future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

phenix v. 7.0

SAND2021-6741 O phenix is Sandia's orchestration tool that allows users to quickly deploy, un-deploy, and interact with SCEPTRE ICS environments. phenix is an orchestration tool used for managing the creation, configuration, and deployment of modeling and simulation environments. As an abstraction layer on top of an underlying virtual machine manager called minimega, phenix organizes the network, application, and scenario information for a given deployment. It allows users to create, configure, and deploy experiments in a repeatable and rapid fashion. An application framework provides the flexibility to manipulate an experiment to suit various needs and requirements. phenix also includes a web-based graphical user interface (GUI) where experiments can be created, configured, and interacted with.

Sahakian, Meghan↗
DOE OSTI2019

Conformational coupling by trans-phosphorylation in calcium calmodulin dependent kinase II

The calcium calmodulin-dependent protein kinase II (CaMKII) is a dodecameric holoenzyme important for encoding memory. Its activation, triggered by binding of calcium-calmodulin, persists autonomously after calmodulin dissociation. One (receiver) kinase captures and subsequently phosphorylates the regulatory domain peptide of a donor kinase forming a chained dimer as the first stage of autonomous activation. Protein dynamics simulations examined the conformational changes triggered by dimer formation and phosphorylation, aimed to provide a molecular rationale for human mutations that result in learning disabilities. Ensembles generated from X-ray crystal structures were characterized by network centrality and community analysis. Mutual information related collective motions to local fragment dynamics encoded with a structural alphabet. Implicit solvent tCONCOORD conformational ensembles revealed the dynamic architecture of inactive kinase domains was co-opted in the activated dimer but the network hub shifted from the nucleotide binding cleft to the captured peptide. Explicit solvent molecular dynamics (MD) showed nucleotide and substrate binding determinants formed coupled nodes in long-range signal relays between regulatory peptides in the dimer. Strain in the extended captured peptide was balanced by reduced flexibility of the receiver kinase C-lobe core. The relays were organized around a hydrophobic patch between the captured peptide and a key binding helix. The human mutations aligned along the relays. Thus, these mutations could disrupt the allosteric network alternatively, or in addition, to altered binding affinities. Non-binding protein sectors distant from the binding sites mediated the allosteric signalling; providing possible targets for inhibitor design. Phosphorylation of the peptide modulated the dielectric of its binding pocket to strengthen the patch, non-binding sectors, domain interface and temporal correlations between parallel relays. These results provide the molecular details underlying the reported positive kinase cooperativity to enrich the discussion on how autonomous activation by phosphorylation leads to long-term behavioural effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mapping of Benthic Habitats at Marine Renewable Energy Sites Using Multibeam Echosounder and Sediment Profile Imaging Technologies

Objectives/Scope: The goal of this work was to develop a consistent and semi-automated seafloor survey method for generating high-resolution, benthic habitat maps for environmental assessments and monitoring of marine renewable energy sites. Sediment profile and plan view imaging (SPI/PV) technology was combined with multibeam bathymetry and acoustic backscatter methods to demonstrate a rapid, cost-effective benthic mapping protocol. A key technical innovation of this project was the development of an image processing platform that automatically measures key features from the images. Methods: Multibeam echosounder (MBES) acoustic and SPI/PV surveys were conducted at three coastal areas off the U.S. west coast, including the PacWave South energy test site off of Newport, Oregon. Point data on physical and biological sediment conditions obtained from the SPI/PV imagery were used to efficiently ground-truth the high-resolution MBES bathymetry and backscatter mosaics. The SPI camera is an optical corer that obtains an undisturbed 21 by 15 cm, high-resolution, cross-sectional image of the sediment–water interface and upper sediment column. The plan view camera attached to the SPI camera frame captures a downward looking view of the seabed immediately before the SPI image is obtained. As part of this project, we developed a computer vision image processing platform (iSPI) that uses deep convolutional neural networks and other approaches to automatically identify and measure key features in the images, such as grain size and surface relief. Results: Detailed benthic habitat maps were generated using this mapping approach for three different marine settings. The sites mapped included a silt-dominated embayment; a sloping, nearshore, transitional very fine to coarse sand bottom; and a medium, sand-dominated continental shelf marine energy test site. In each case, acoustic and imaging surveys were completed in less than week, and detailed benthic habitat maps were generated within 60 days. The results were placed within the Coastal and Marine Ecological Classification Standard (CMECS) habitat mapping framework, and various combinations of the bathymetry, backscatter, and SPI and PV data were used to generate CMECS component maps. Novel Information: This project developed and demonstrated a repeatable and cost-effective approach for efficiently mapping benthic habitat conditions over broad areas of the seafloor by combining state-of-the-art acoustic and imaging techniques. The primary survey tools used in this project have been used previously in both the offshore renewable (wind) and oil and gas sectors to map and monitor benthic environments. This project’s innovations include 1) the focused use of high-resolution SPI/PV imagery to ground-truth acoustic mosaics, and 2) the development of a computer automated image analysis processing tool that both streamlines and standardizes the generation of data from the imagery and makes the data extraction process more cost-effective and repeatable.

13 HYDRO ENERGY↗
DOE OSTI2015

SBIR Phase II Final Report - Multi-Protocol Energy Management Gateway for Home-Area Networks

Significant amounts of electricity, natural gas, and heating oil are wasted by homeowners due to inefficient operation and inadequate maintenance of heating, ventilation, and air conditioning (HVAC) equipment. Coincident’s work under this award reduces energy waste, saves consumers money, and reduces carbon emissions. It does so in three ways: First, Coincident’s approach replaces the traditional thermostat with a wireless network of sensors and controllers that measure temperature, humidity and occupancy in multiple rooms in the house. The “Internet of Things” is a technology trend holding the promise of ubiquitous inexpensive sensors. The reality, however, is that energy and HVAC monitoring and management is a patchwork of incompatible protocols and expensive proprietary technologies. Coincident’s multi-protocol architecture, developed in part under this award tackles this problem and brings low cost interoperable sensor and control devices to market. Second, the Coincident system eliminates hard-to-program and rigid thermostat schedules and instead provides automatic operation of heating and cooling by combining individual temperature and comfort preferences with energy-saving targets, real-time utility use information, weather data, and room utilization patterns. Energy efficiency technology must be appealing to consumers otherwise it will not be used. The Coincident user interface has engaging features such as remote control from any smart phone or web browser and per-room performance breakdowns. Expected energy savings resulting from more efficient operation of heating and air conditioning equipment are in the range of 10-20%. Third, the Coincident system provides heating and air-conditioning contractors with fine-grained performance data for every residence they support (subject to customer privacy controls). This data is integrated from diverse networks within the residence and includes HVAC performance and fuel use data. This information allows the partner to validate energy savings and identify potential system faults (whether from installation problems or maintenance issues). When combined with professional installation as part of high-efficiency HVAC upgrade, energy savings levels of 20-30% can be achieved. Economic feasibility of energy efficiency technology is one of the key challenges addressed in this award. The Coincident system is engineered to be delivered at a disruptive price point, making the system financially feasible for new and retrofit homes of all types and sizes. The Coincident system is intended to be sold through the HVAC professional—the industry most capable of improving HVAC efficiency. Providing HVAC contractors with detailed home performance data motivates them to sell the product, provides them with maintenance and upgrade revenue opportunities, and therefore delivers customer savings and environmental benefits. Having demonstrated technical and financial feasibility, Coincident has won additional grants and awards, participated in pilot projects, started partnership discussions with several HVAC equipment vendors, and has lined up several large channel partners ready to participate in large pilot rollouts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

pH-dependent reactivity of water at MgO(100) and MgO(111) surfaces

Facet-dependent surface charging of metal oxides in water dominates the ion transport behavior across the interface, in turn impacting many natural and industrial processes such as adsorption, the formation and stabilization of nanoparticle suspensions, corrosion, and heterogeneous catalysis. Here we investigated the pH-dependent surface chemistry of two low-index MgO single crystal surfaces, namely MgO(100) and MgO(111), using vibrational sum frequency generation (vSFG) spectroscopy. This allowed us to evaluate facet-dependent pH effects on the hydration and hydroxylation at the solid/aqueous interface and point-of-zero charge (PZC) values. The MgO system is complicated by its thermodynamic instability with respect to Mg(OH) 2 in water at ambient conditions. Here, for both hydroxylated MgO(100) and MgO(111) surfaces, the PZC is found to be around pH ∼ 12, which compares well with reported values for MgO single crystal and nanoparticle surfaces. However, structure specific differences in the molecular water hydrogen bonding network near the surface are evident at mildly acidic pH. To our knowledge, this is the first account of the PZC values for the MgO(111) single-crystal surface, an electrostatically unstable MgO termination that is prone to reconstruction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗