The inhibition of methane hydrate formation by water alignment underneath surface adsorption of surfactants
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Nguyen, Ngoc N.↗
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Results for “MDS”
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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Molecular Dynamics Simulation and Analysis of Interfacial Water at Selected Sulfide Mineral Surfaces under Anaerobic Conditions
In this paper, we report on a molecular dynamics simulation (MDS) study of the behavior of interfacial water at selected sulfide mineral surfaces under anaerobic conditions. The study revealed the interfacial water structure and wetting characteristics of the pyrite (100) surface, galena (100) surface, chalcopyrite (012) surface, sphalerite (110) surface, and molybdenite surfaces (i.e., the face, armchair-edge, and zigzag-edge surfaces), including simulated contact angles, relative number density profiles, water dipole orientations, hydrogen-bonding, and residence times. For force fields of the metal and sulfur atoms in selected sulfide minerals used in the MDS, we used the universal force field (UFF) and another set of force fields optimized by quantum chemical calculations for interactions with interfacial water molecules at selected sulfide mineral surfaces. Simulation results for the structural and dynamic properties of interfacial water molecules indicate the natural hydrophobic character for the selected sulfide mineral surfaces under anaerobic conditions as well as the relatively weak hydrophobicity for the sphalerite (110) surface and two molybdenite edge surfaces. Part of the financial support for this study was provided by the U.S. Department of Energy (DOE) under Basic Science Grant No. DE-FG-03-93ER14315. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the DOE, funded work performed by Liem X. Dang. Battelle operates Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES. The authors are grateful to Professor Tsun-Mei Chang for valuable discussions.
Jin, Jiaqi↗
Navigating Large Chemical Spaces Using Graph Theory and Integer Programming
Navigating and analyzing large chemical spaces are necessary to accelerate the design and discovery of new molecules and chemical processes. In this work, we introduce a computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces. Our framework represents the chemical space as a graph, wherein nodes represent molecules and edges represent the degree of similarity or connectivity based on domain-specific information. Using the graph representation, we identify representative molecules by computing the so-called minimum dominating set (MDS), which in our context is the minimum set of molecules that is connected to all other molecules. We present a suite of solution strategies for the MDS problem including heuristic and rigorous integer programming (IP) approaches. We show that these approaches allow us to capture physicochemical properties and domain-specific logic and constraints, facilitating the identification of molecules with the target properties. We demonstrate the effectiveness of the proposed approach by navigating the chemical space of per- and polyfluoroalkyl substances (PFAS); this comprises approximately 15,000 molecular structures. We compare our framework against traditional dimensionality reduction and clustering methods such as t-SNE and K-means clustering.
Chemical structure↗
Solvation Dynamics of Wet Ethaline: Water is the Magic Component
The past two decades witnessed the development of a new type of solvent system, named deep eutectic solvents, which have become increasingly investigated because they offer new and potentially favorable properties, such as wide tunability in electrochemical, mechanical, and transport properties. Deep eutectic solvent (DES) systems are composed of at least one main solvent and an additional component that is meant to interrupt the original solvent/solvent interactions, thereby introducing lower melting points relative to each individual component. Ethaline (a 1:2 mole% mixture of choline chloride and ethylene glycol) is one of the most promising DES systems. However, it is also known to be very hygroscopic, which is a constant concern because water absorption during the use of ethaline alters its properties. Within this work, we demonstrate that modest amounts of water addition (1-10%) to ethaline are of little concern for practical use and can even lead to performance improvements, such as accelerated relaxation and solvation. In contrast, very small amounts of <1% of water lead to additional slowing of the solvent response. Thus, we suggest that the attempt to dry ethaline below 1% moisture is rather counter-productive if one attempts to achieve effective solvation and charge transport properties from DESs. This study investigates the effect of water content on the diffusional relaxation dynamics of ethaline. A set of independent spectroscopic experiments and computational simulations are aimed to provide insight into the solvent response of the DES system using femtosecond time-resolved absorption spectroscopy (fs-TA), broadband dielectric spectroscopy (BDS), nuclear magnetic resonance (NMR) diffusometry and broadband relaxometry, and molecular dynamics simulations (MDS) on ethaline with 0, 0.1, 1, 10, and 28.5wt% added water. For dry ethaline, we identify choline chloride as the rate-limiting solvation component in ethaline. However, the role of the solvent components changes gradually as water is added. Further, we provide quantitative solvent relaxation rates using the different presented time-resolved spectroscopic techniques and find remarkable agreement between them. Based on the solvent relaxation rates and combined with MDS, we develop a molecular understanding of the individual solvent components and their interactions in dry and wet ethaline with varying amounts of water content.
25 ENERGY STORAGE↗
Numerical experiment of thermal conductivity in two-dimensional Yukawa liquids
A newly improved homogenous nonequilibrium molecular dynamics simulation (HNEMDS) method, proposed by the Evans, has been used to compute the thermal conductivity of two-dimensional (2D) strongly coupled complex (dusty) plasma liquids (SCCDPLs), for the first time. The effects of equilibrium external field strength along with different system sizes and plasma states (Γ, κ) on the thermal conductivity of SCCDPLs have been calculated using an enhanced HNEMDS method. A simple analytical temperature representation of Yukawa 2D thermal conductivity with appropriate normalized frequencies (plasma and Einstein) has also been calculated. The new HNEMDS algorithm shows that the present method provides more accurate results with fast convergence and small size effects over a wide range of plasma states. The presented thermal conductivity obtained from HNEMDS method is found to be in very good agreement with that obtained through the previously known numerical simulations and experimental results for 2D Yukawa liquids (SCCDPLs) and with the three-dimensional nonequilibrium molecular dynamics simulation (MDS) and equilibrium MDS calculations. It is shown that the HNEMDS algorithm is a powerful tool, making the calculations very efficient and can be used to predict the thermal conductivity in 2D Yukawa liquid systems.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Growth and characterization of metamorphic InAs/GaSb tunnel heterojunction on GaAs by molecular beam epitaxy
The structural, morphological, optical, and electrical transport characteristics of a metamorphic, broken-gap InAs/GaSb p-i-n tunnel diode structure, grown by molecular beam epitaxy on GaAs, were demonstrated. Precise shutter sequences were implemented for the strain-balanced InAs/GaSb active layer growth on GaAs, as corroborated by high-resolution X-ray analysis. Cross-sectional transmission electron microscopy and detailed micrograph analysis demonstrated strain relaxation primarily via the formation of 90° Lomer misfit dislocations (MDs) exhibiting a 5.6 nm spacing and intermittent 60° MDs at the GaSb/GaAs heterointerface, which was further supported by a minimal lattice tilt of 180 arc sec observed during X-ray analysis. Selective area diffraction and Fast Fourier Transform patterns confirmed the full relaxation of the GaSb buffer layer and quasi-ideal, strain-balanced InAs/GaSb heteroepitaxy. Temperature-dependent photoluminescence measurements demonstrated the optical band gap of the GaSb layer. Strong optical signal at room temperature from this structure supports a high-quality material synthesis. Current–voltage characteristics of fabricated InAs/GaSb p-i-n tunnel diodes measured at 77 K and 290 K demonstrated two bias-dependent transport mechanisms. The Shockley–Read–Hall generation–recombination mechanism at low bias and band-to-band tunneling transport at high bias confirmed the p-i-n tunnel diode operation. This elucidated the importance of defect control in metamorphic InAs/GaSb tunnel diodes for the implementation of low-voltage and high-performance tunnel field effect transistor applications.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction
Evidence is mounting that potentially exploitable properties of technologically and chemically interesting crystalline materials are often attributable to local structure effects, which can be observed as modulated diffuse scattering (mDS) next to Bragg diffraction (BD). BD forms a regular sparse grid of intense discrete points in reciprocal space. Traditionally, the intensity of each Bragg peak is extracted by integration of each individual reflection first, followed by application of the required corrections. In contrast, mDS is weak and covers expansive volumes of reciprocal space close to, or between, Bragg reflections. For a representative measurement of the diffuse scattering, multiple sample orientations are generally required, where many points in reciprocal space are measured multiple times and the resulting data are combined. The common post-integration data reduction method is not optimal with regard to counting statistics. A general and inclusive data processing method is needed. In this contribution, a comprehensive data analysis approach is introduced to correct and merge the full volume of scattering data in a single step, while correctly accounting for the statistical weight of the individual measurements. Development of this new approach required the exploration of a data treatment and correction protocol that includes the entire collected reciprocal space volume, using neutron time-of-flight or wavelength-resolved data collected at TOPAZ at the Spallation Neutron Source at Oak Ridge National Laboratory.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Analysis of perceived similarity between pairs of microcalcification clusters in mammograms
Purpose: Content-based image retrieval aims to assist radiologists by presenting example images with known pathology that are visually similar to the case being evaluated. In this work, the authors investigate several fundamental issues underlying the similarity ratings between pairs of microcalcification (MC) lesions on mammograms as judged by radiologists: the degree of variability in the similarity ratings, the impact of this variability on agreement between readers in retrieval of similar lesions, and the factors contributing to the readers’ similarity ratings. Methods: The authors conduct a reader study on a set of 1000 image pairs of MC lesions, in which a group of experienced breast radiologists rated the degree of similarity between each image pair. The image pairs are selected, from among possible pairings of 222 cases (110 malignant, 112 benign), based on quantitative image attributes (features) and the results of a preliminary reader study. Next, the authors apply analysis of variance (ANOVA) to quantify the level of variability in the readers’ similarity ratings, and study how the variability in individual reader ratings affects consistency between readers. The authors also measure the extent to which readers agree on images which are most similar to a given query, for which the Dice coefficient is used. To investigate how the similarity ratings potentially relate to the attributes underlying the cases, the authors study the fraction of perceptually similar images that also share the same benign or malignant pathology as the query image; moreover, the authors apply multidimensional scaling (MDS) to embed the cases according to their mutual perceptual similarity in a two-dimensional plot, which allows the authors to examine the manner in which similar lesions relate to one another in terms of benign or malignant pathology and clustered MCs. Results: The ANOVA results show that the coefficient of determination in the reader similarity ratings is 0.59. The variability level in the similarity ratings is proved to be a limiting factor, leading to only moderate correlation between the readers in their readings. The Dice coefficient, measuring agreement between readers in retrieval of similar images, can vary from 0.45 to 0.64 with different levels of similarity for individual readers, but is higher for average ratings from a group of readers (from 0.59 to 0.78). More importantly, the fraction of retrieved cases that match the benign or malignant pathology of the query image was found to increase with the degree of similarity among the retrieved images, reaching average value as high as 0.69 for the radiologists (p-value <10{sup −4} compared to random guessing). Moreover, MDS embedding of all the cases shows that cases having the same pathology tend to cluster together, and that neighboring cases in the plot tend to be similar in their clustered MCs. Conclusions: While individual readers exhibit substantial variability in their similarity ratings, similarity ratings averaged from a group of readers can achieve a high level of intergroup consistency and agreement in retrieval of similar images. More importantly, perceptually similar cases are also likely to be similar in their underlying benign or malignant pathology and image features of clustered MCs, which could be of diagnostic value in computer-aided diagnosis for lesions with clustered MCs.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
High-throughput phenotyping of cell-to-cell interactions in gel microdroplet pico-cultures
Microbiomes exert significant influence on our planet's ecology. Elucidating the identities of individual microbes within these communities and how they interact is a vital research imperative. Using traditional plating and culturing methods, it is impractical to assess even a small fraction of the interactions that exist within microbial communities. To address this technology gap, we integrated gel microdroplet technology with microfluidics to generate millions of microdroplet cultures (MDs) that sequester individual cells for phenotyping MDs, facilitating rapid analysis and viable recovery using flow cytometry. Herein, we describe a validated high-throughput phenotyping pipeline that elucidates cell-to-cell interactions for millions of combinations of microorganisms. Through iterative co-culturing of an algae and a pool of environmentally sourced microbes, we successfully isolated bacteria that improved algal growth.
59 BASIC BIOLOGICAL SCIENCES↗
Lustre Distributed Name Space (DNE) Evaluation at the Oak Ridge Leadership Computing Facility (OLCF)
This document describes the Lustre Distributed Name Space (DNE) evaluation carried at the Oak Ridge Leadership Computing Facility (OLCF) between 2014 and 2015. DNE is a development project funded by the OpenSFS, to improve Lustre metadata performance and scalability. The development effort has been split into two parts, the first part (DNE P1) providing support for remote directories over remote Lustre Metadata Server (MDS) nodes and Metadata Target (MDT) devices, while the second phase (DNE P2) addressed split directories over multiple remote MDS nodes and MDT devices. The OLCF have been actively evaluating the performance, reliability, and the functionality of both DNE phases. For these tests, internal OLCF testbed were used. Results are promising and OLCF is planning on a full DNE deployment by mid-2016 timeframe on production systems.
97 MATHEMATICS AND COMPUTING↗
Search for Long-Lived Particles with Muon Detector Shower Signature in the CMS Run-3 data
Many beyond standard model theories predict the existence of long-lived particles (LLPs). These LLPs can have sizable lifetimes and decay several meters from their production vertex. In this poster/talk, we present the analysis strategy for searching for LLPs using the Compact Muon Solenoid (CMS) Experiment. The proton-proton collision data used in this analysis were collected from 2022 to 2024 at a center-of-mass energy of 13.6 TeV, corresponding to an integrated luminosity of 170 fb^-1. The LLP decays are reconstructed as a high-multiplicity cluster of detector hits in the cathode strip chambers (CSC) of the muon system endcap. This signature is referred to as the Muon Detector Showers (MDS). This search requires events to contain at least one MDS cluster. The analysis focuses on LLP hadronic decays and LLP masses up to a few tens of GeV. We present the signal properties in MonteCarlo simulation, event selection, background modeling, and evaluation of the expected sensitivity. The results are interpreted under the Twin Higgs model benchmark.
Agyemang-Duah, Andrews [Grambling State U.]↗
AFM Slip Length Measurements for Water at Selected Phyllosilicate Surfaces
Most reported slip length measurements have been made at the surfaces of synthetic materials and modified synthetic materials. In contrast, few slip length measurements at the surface of unmodified natural mineral surfaces have been reported. In this regard, flow at the silica face surfaces of the phyllosilicate minerals, talc and mica, was considered. A slip boundary condition was expected at the nonpolar hydrophobic silica surface of talc leading to enhanced flow, and a no-slip boundary condition was expected at the hydrophilic silica surface of mica. Atomic force microscopy (AFM) slip length measurements were made at the talc and mica surfaces. The slip length results for the hydrophobic silica surface of talc were contrasted to the results for the hydrophilic silica surface of mica (no-slip flow). The results are discussed based on molecular dynamics simulations (MDS), as reported in the literature, and AFM images of surface nanobubbles. For nonpolar hydrophobic surfaces (such as talc), it is doubtful that the MDS interfacial water structure and the water exclusion zone (3.2 Å) account for the AFM slip flow with slip lengths as great as 95 nm. Rather, a better explanation for the AFM slip flow condition is based on reduced interfacial viscosity due to the presence of dissolved gas and the accommodation of pancake nanobubbles at the talc surface having a height dimension of magnitude similar to the slip length.
42 ENGINEERING↗
Can we detect the color-density relation with photometric redshifts?
A variety of methods have been proposed to define and to quantify galaxy environments. While these techniques work well in general with spectroscopic redshift samples, their application to photometric redshift surveys remains uncertain. To investigate whether galaxy environments can be robustly measured with photo-z samples, we quantify how the density measured with the nearest-neighbor approach is affected by photo-z uncertainties by using the Durham mock galaxy catalogs in which the 3D real-space environments and the properties of galaxies are known exactly. Furthermore, we present an optimization scheme in the choice of parameters used in the 2D projected measurements that yield the tightest correlation with respect to the 3D real-space environments. By adopting the optimized parameters in the density measurements, we show that the correlation between the 2D projected optimized density and the real-space density can still be revealed, and the color–density relation is also visible out to z ∼ 0.8 even for a photo-z uncertainty (σ{sub Δ{sub z/(1+z)}}) up to 0.06. We find that at redshifts 0.3 < z < 0.5 a deep (i ∼ 25) photometric redshift survey with σ{sub Δ{sub z/(1+z)}} = 0.02 yields a performance in small-scale density measurement that is comparable to a shallower i ∼ 22.5 spectroscopic sample with ∼10% sampling rate. Finally, we discuss the application of the local density measurements to the Pan-STARRS1 Medium Deep Survey (PS-MDS), one of the largest deep optical imaging surveys. Using data from ∼5 square degrees of survey area, our results show that it is possible to measure local density and to probe the color–density relation with 3σ confidence level out to z ∼ 0.8 in the PS-MDS. The color–density relation, however, quickly degrades for data covering smaller areas.
79 ASTRONOMY AND ASTROPHYSICS↗
Helios mission support
Deep Space Network coverage of Helios-1 and Helios-2 from Feb. 1 through Apr. 15, 1977 is presented in tabular form. Mark III data system (MDS) performance and station modifications for MDS configuration are discussed. Cross support for Helios operations by DSN and STDN is described and their downlink performances compared.
Goodwin, P. S.↗
A satellite data terminal for land mobile use
Telesat Mobile Incorporated (TMI) has recently introduced the Mobile Data Service (MDS) into Canada. This paper outlines the system design and some key aspects of the detailed design of the Mobile Earth Terminal (MET) developed by Canadian Aeronautics Limited (CAL) for use with the MDS. The technical requirements for the MET are outlined and the equipment architecture is described. The major design considerations for each functional module are then addressed. Environmental conditions unique to the land mobile service are highlighted, along with the measures taken to ensure satisfactory operation and survival of the MET. Finally, the probable direction of future developments is indicated.
Sutherland, Colin A.↗
Cathodoluminescence and transmission electron microscopy study of dark line defects in thick In(0.2)Ga(0.8)As/GaAs multiple quantum wells
TEM and cathodoluminescence (CL) imaging and spectroscopy have been performed on In(0.2)Ga(0.8)As/GaAs MQW structures. Cross-sectional and plan-view TEM demonstrates that misfit dislocations (MDs) are confined to the MQW-to-GaAs interfacial regions. The observed large variation in the exciton luminescence intensity is interpreted as due to the presence of nonradiative recombination centers spread homogeneously in the MQW region away from interface MDs. These nonradiative recombination centers compete with exciton and midgap radiative centers at wavelengths of 950 nm and 1000-1600 nm, respectively, resulting in spatiallty correlated dark line defects for all CL imaging wavelengths.
Rich, D. H.↗
Mission data system framework description
This document provides an overall description of the MDS Framework technology. Since the purpose is to provide a general reference for the frameworks, the descriptions are organized as compendium. This document does not provide guidance for how the MDS technology should be used.
Mission Data System↗
Mission interactive scenarion studio for autonomous spacecraft
We propose building a Studio enabling the use of diverse existing mission activity and scenario patterns, the creation of new ones, and the modeling of their effects using existing modeling tools. The core of the Studio is a component-based Type Library, which captures years of mission adaptation patterns in various forms. The Studio works as a content server to capture the developed adaptation knowledge for reuse and provides bridging into different mission uplink implementations, including the Mission Data System [l] (MDS) state/goal machinery. Various activities can be coordinated, controlled, and reused through the Studio's component interface to establish and model a mission scenario. A special component Factory mechanism will be in place to facilitate the adaptation of projects into the Studio. The architecture of the Studio reflects and enforces a division of knowledge and actions into three parts: Model, Controller, Viewer. The Model contains information about (a proposed version of) the spacecraft and mission. The Controller contains logic for constructing scenarios of mission activities. The information in the Model and Controller is principally in the form of reusable patterns. A Viewer can be a simple or complex software system. For example, Apgen [2,3] is one possible viewer, MDS is another. A 3-tiered infrastructure is used for the Studio, reflecting the Model, Controller, Viewer architecture [4,5]. The Studio is useful in pre-phase A of a project by enabling spacecraft design options to be played against desired mission scenarios. In later design phases of a project, the construction and modeling of more detailed scenarios is supported by the Studio.
autonomous spacecraft↗