Results for “contact interaction” — Page 43

DOE OSTI2023

Harnessing Aromatic‐Histidine Interactions through Synergistic Backbone Extension and Side Chain Modification

Abstract Peptide engineering efforts have delivered drugs for diverse human diseases. Side chain alteration is among the most common approaches to designing new peptides for specific applications. The peptide backbone can be modified as well, but this strategy has received relatively little attention. Here we show that new and favorable contacts between a His side chain on a target protein and an aromatic side chain on a synthetic peptide ligand can be engineered by rational and coordinated side chain modification and backbone extension. Side chain modification alone was unsuccessful. Binding measurements, high‐resolution structural studies and pharmacological outcomes all support the synergy between backbone and side chain modification in engineered ligands of the parathyroid hormone receptor‐1, which is targeted by osteoporosis drugs. These results should motivate other structure‐based designs featuring coordinated side chain modification and backbone extension to enhance the engagement of peptide ligands with target proteins.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Defining and representing events in a satellite scheduling system - The IEPS (Interactive Experimenter Planning System) approach

A methodology is described for defining and representing satellite events from the IEPS perspective. The task of doing this is divided into four categories and includes defining and representing resource windows, event parameters, event scheduling strategies, and event constraints. The description of each of these categories includes examples from the IEPS ERBS-TDRSS Contact Planning System. This is a system which is being used by the Earth Radiation Budget Satellite (ERBS) schedulers to request TDRSS contact times from the NCC. The system is written in the C programming language and uses a custom built inference engine (TIE1) to do constraint checking and a custom built strategies interpreter to derive the plan. The planning system runs on the IBM-PC/AT or on any similar hardware which has a C development environment and 640K of memory.

Mclean, David R.↗

DOE OSTI2025

Optimizing Control for Efficient Load Shifting with Thermal Energy Storage in Existing HVAC Systems

This project developed the integration of a direct-contact heat exchanger (DCHX) based thermal energy storage (TES) system with a chiller–air handling unit (AHU) plant to evaluate its potential for reducing building energy costs. Detailed physical models of the TES unit, building envelope, and HVAC components were developed alongside simplified control-oriented models to support both high-fidelity simulation and real-time optimization. Two control strategies were implemented and compared: a rule-based control (RBC) aligned with utility time-of-use (ToU) rates, and a model predictive control (MPC) framework leveraging forecasts of building load, weather, and internal gains.Simulation results show that the RBC strategy reduced daily electricity costs by around 30% by shifting cooling production from on-peak to off-peak hours. In contrast, the MPC strategy achieved significantly greater performance, reducing daily operating costs by up to 44% and peak-hour costs by more than 60%. Both strategies maintained indoor thermal comfort within acceptable limits, with MPC further improving load distribution and reducing equipment cycling.The outcomes confirm that TES integration, particularly when coordinated with advanced predictive control, can provide substantial cost savings and on-peak demand reduction. . These findings directly support the U.S. Department of Energy’s goals for grid-interactive efficient buildings and demonstrate the potential of TES-enabled HVAC systems for scalable deployment across the commercial building.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Discovery of Graphene-Water Membrane Structure: Toward High-Quality Graphene Process

It is widely accepted that solid-state membranes are indispensable media for the graphene process, particularly transfer procedures. But these membranes inevitably bring contaminations and residues to the transferred graphene and consequently compromise the material quality. This study reports a newly observed free-standing graphene-water membrane structure, which replaces the conventional solid-state supporting media with liquid film to sustain the graphene integrity and continuity. Experimental observation, theoretical model, and molecular dynamics simulations consistently indicate that the high surface tension of pure water and its large contact angle with graphene are essential factors for forming such a membrane structure. More interestingly, water surface tension ensures the flatness of graphene layers and renders high transfer quality on many types of target substrates. This report enriches the understanding of the interactions on reduced dimensional material while rendering an alternative approach for scalable layered material processing with ensured quality for advanced manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The Interplay of Solvation and Polarization Effects on Ion Pairing in Nanoconfined Electrolytes

The nature of ion–ion interactions in electrolytes confined to nanoscale pores has important implications for energy storage and separation technologies. However, the physical effects dictating the structure of nanoconfined electrolytes remain debated. Here we employ machine-learning-based molecular dynamics simulations to investigate ion–ion interactions with density functional theory level accuracy in a prototypical confined electrolyte, aqueous NaCl within graphene slit pores. We find that the free energy of ion pairing in highly confined electrolytes deviates substantially from that in bulk solutions, observing a decrease in contact ion pairing but an increase in solvent-separated ion pairing. These changes arise from an interplay of ion solvation effects and graphene’s electronic structure. Notably, the behavior observed from our first-principles-level simulations is not reproduced even qualitatively with the classical force fields conventionally used to model these systems. The insight provided in this work opens new avenues for predicting and controlling the structure of nanoconfined electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Tracking the protein conformational motions driving HIV-1 membrane fusion

HIV-1 Env (trimeric gp120/gp41) is the surface protein responsible for membrane fusion. The Env binds to the receptor proteins, which induces gp120 shedding leading to conformational changes of gp41 from the pre-fusion to post-fusion state, allowing its fusion peptide to embed in the host cell membrane and bringing the viral and host cell membranes together. The gp41 refolding is a target of several peptide inhibitors. Yet, the molecular mechanism of this dynamic process is still not well understood. In this study, we successfully simulate the conformational change of gp41 from pre-fusion to post-fusion state in atomistic resolution using all-atom structure-based models. We reveal that maintaining the directionality of protomer interactions in both pre-fusion and post-fusion states is crucial for gp41 refolding. Additionally, we find that HR1 inherently extends as a three-helical bundle toward the host-cell membrane without any bias. Importantly, we identify native contacts in the pre-fusion state that are critical for the proper refolding of gp41 towards the post-fusion state. Lastly, by incorporating the membrane-fusion inhibitors, T20 and SFT, we identify the most vulnerable stage in the fusion pathway that exhibits the greatest sensitivity to these drugs, which could aid in a better understanding of drug resistance mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1979

Metal-dielectric interactions

Metal direlectric surface interactions and dielectric films on metal substrates were investigated. Since interfacial interaction depends so heavily on the nature of the surfaces, analytical surface tools such as Auger emission spectroscopy, X-ray photoelectron spectroscopy and field ion microscopy were used to assist in surface and interfacial characterization. The results indicate that with metals contacting certain glasses in the clean state interfacial, bonding produces fractures in the glasses while when a film such as water is present, fractures occur in the metal near the interface. Friction forces were used to measure the interfacial bond strengths. Studies with metals contacting polymers using field ion microscopy revealed that strong bonding forces could develop being between a metal and polymer surface with polymer transferring to the metal surface in various ways depending upon the forces applied to the surface in contact. With the deposition of refractory carbides, silicides and borides onto metal and alloy substrates the presence of oxides at the interface or active gases in the deposition plasma were shown to alter interfacial properties and chemistry. Auger ion depth profile analysis indicated the chemical composition at the interface and this could be related to the mechanical, friction, and wear behavior of the coating.

Buckley, D. H.↗

NASA NTRS1984

Mechanical contact induced transformation from the amorphous to the crystalline state in metallic glass

Friction and wear tests were conducted with 3.2- and 6.4-millimeter-diameter aluminum oxide spheres sliding, in reciprocating motion, on a Fe67Co18B14Si1 metallic foil. Crystallites with a size range of 10 to 150 nanometers were produced on the wear surface of the amorphous alloy. A strong interaction between transition metals and metalloids such as silicon and boron results in strong segregation during repeated sliding, provides preferential transition metal-metalloid clustering in the amorphous alloy, and subsequently produces the diffused honeycomb structure formed by dark grey bands and primary crystals, that is, alpha-Fe in the matrix. Large plastic flow occurs on an amorphous alloy surface with sliding and the flow film of the alloy transfers to the aluminum oxide pin surface. Multiple slip bands due to shear deformation are observed on the side of the wear track. Two distinct types of wear debris were observed as a result of sliding: an alloy wear debris, and/or powdery-whiskery oxide debris.

Miyoshi, K.↗

NASA NTRS2010

Using Game Theory to Qualitatively Analyze Global Relations

As the world becomes smaller, the importance of global education increases. Technological advancements have made news instantaneous. The advent of the Internet has made contact with another part of the world just a click away. Such achievements have put pressure on educational institutions to prepare students for the global community in which they already live. !~ey must not only ~e taug~~ about the world and the interactions among countries, but also, how the decIsions are made which facillta~e. these interactions and what factors might contribute to the chain reactions which might erupt from such declsl?n~. It is critical that students learn the skills of decision-making and analysis in order to be able to operate Within a world where threats and crises abound. As tomorrow's leaders, today's students must be exposed to the global world and its mechanisms and learn the tools to navigate within it.

Tacosa, Corliss A.↗

DOE OSTI2021

Electromagnetic rifle with spin-stabilized projectile

An EM driver for accelerating an object may be configured as an EM rifle for accelerating, rotating to spin-stabilize, and releasing a projectile. A core includes a stator coil, forward and reverse coils, a railed shaft, and a transfer shaft. The stator coil generates a first EM field, and the forward and reverse coils generate second and third EM fields which interact with the first EM field to accelerate the armature in forward and reverse directions, respectively. The railed shaft is elongated along a central axis through the armature and includes multiple rails arranged helically around a central shaft. The armature remains in contact with the rails during acceleration so as to impart a turning motion. The transfer shaft is physically coupled with and projects forwardly from the armature and transfers to the projectile the acceleration and the turning motion of the armature in the forward direction.

Timpson, Erik↗

DOE OSTI2021

Electromagnetic driver with helical rails to impart rotation

An EM driver for accelerating an object may be configured as an EM rifle for accelerating, rotating to spin-stabilize, and releasing a projectile. A core includes a stator coil, forward and reverse coils, a railed shaft, and a transfer shaft. The stator coil generates a first EM field, and the forward and reverse coils generate second and third EM fields which interact with the first EM field to accelerate the armature in forward and reverse directions, respectively. The railed shaft is elongated along a central axis through the armature and includes multiple rails arranged helically around a central shaft. The armature remains in contact with the rails during acceleration so as to impart a turning motion. The transfer shaft is physically coupled with and projects forwardly from the armature and transfers to the projectile the acceleration and the turning motion of the armature in the forward direction.

Timpson, Erik↗

DOE OSTI2021

Electromagnetic driver with forward and reverse coils

An EM driver for accelerating an object may be configured as an EM rifle for accelerating, rotating to spin-stabilize, and releasing a projectile. A core includes a stator coil, forward and reverse coils, a railed shaft, and a transfer shaft. The stator coil generates a first EM field, and the forward and reverse coils generate second and third EM fields which interact with the first EM field to accelerate the armature in forward and reverse directions, respectively. The railed shaft is elongated along a central axis through the armature and includes multiple rails arranged helically around a central shaft. The armature remains in contact with the rails during acceleration so as to impart a turning motion. The transfer shaft is physically coupled with and projects forwardly from the armature and transfers to the projectile the acceleration and the turning motion of the armature in the forward direction.

Timpson, Erik↗

DOE OSTI2023

Electromagnetic rifle with compact armature

An EM driver for accelerating an object may be configured as an EM rifle for accelerating, rotating to spin-stabilize, and releasing a projectile. A core includes a stator coil, forward and reverse coils, a railed shaft, and a transfer shaft. The stator coil generates a first EM field, and the forward and reverse coils generate second and third EM fields which interact with the first EM field to accelerate the armature in forward and reverse directions, respectively. The railed shaft is elongated along a central axis through the armature and includes multiple rails arranged helically around a central shaft. The armature remains in contact with the rails during acceleration so as to impart a turning motion. The transfer shaft is physically coupled with and projects forwardly from the armature and transfers to the projectile the acceleration and the turning motion of the armature in the forward direction.

Timpson, Erik Joseph↗

DOE OSTI2020

The interaction of an atmospheric pressure plasma jet with liquid water: dimple dynamics and its impact on crystal violet decomposition

Not Available

Kondeti, V. S. Santosh K. (ORCID:000000018825845X)↗

DOE OSTI2020

Image-enhanced bipolaron formation at organic semiconductor/electrode interfaces

We explore the image charge interaction for organic semiconductor bipolarons near a conducting interface and find that the cross term between one of the constituent charges and the image of its neighbor stabilizes the bipolaron by up to ~0.3 eV, dramatically increasing the concentration of this species near the interface. Using density functional theory calculations for the common hole transport molecule N,N'-bis(3-methylphenyl)- N,N'-diphenylbenzidine, we validate a simple point charge description of this effect and incorporate it within an interface energy level alignment model to predict the density of polarons and bipolarons near the interface. We find that the image effect greatly enhances bipolaron formation in the first few monolayers, leading to the expectation that bipolarons account for more than 1% of the total interface charge in many cases of practical interest. Furthermore, this result reinforces the notion that bipolarons are robust near the contacts of many organic semiconductor devices and thus helps to rationalize their involvement in the phenomenon of unipolar organic magnetoresistance.

36 MATERIALS SCIENCE↗

NASA NTRS2002

A Virtual Mission Operations Center: Collaborative Environment

The Virtual Mission Operations Center - Collaborative Environment (VMOC-CE) intent is to have a central access point for all the resources used in a collaborative mission operations environment to assist mission operators in communicating on-site and off-site in the investigation and resolution of anomalies. It is a framework that as a minimum incorporates online chat, realtime file sharing and remote application sharing components in one central location. The use of a collaborative environment in mission operations opens up the possibilities for a central framework for other project members to access and interact with mission operations staff remotely. The goal of the Virtual Mission Operations Center (VMOC) Project is to identify, develop, and infuse technology to enable mission control by on-call personnel in geographically dispersed locations. In order to achieve this goal, the following capabilities are needed: Autonomous mission control systems Automated systems to contact on-call personnel Synthesis and presentation of mission control status and history information Desktop tools for data and situation analysis Secure mechanism for remote collaboration commanding Collaborative environment for remote cooperative work The VMOC-CE is a collaborative environment that facilitates remote cooperative work. It is an application instance of the Virtual System Design Environment (VSDE), developed by NASA Goddard Space Flight Center's (GSFC) Systems Engineering Services & Advanced Concepts (SESAC) Branch. The VSDE is a web-based portal that includes a knowledge repository and collaborative environment to serve science and engineering teams in product development. It is a "one stop shop" for product design, providing users real-time access to product development data, engineering and management tools, and relevant design specifications and resources through the Internet. The initial focus of the VSDE has been to serve teams working in the early portion of the system/product lifecycle - concept development, proposal preparation, and formulation. The VMOC-CE expands the application of the VSDE into the operations portion of the system lifecycle. It will enable meaningful and real-time collaboration regardless of the geographical distribution of project team members. Team members will be able to interact in satellite operations, specifically for resolving anomalies, through access to a desktop computer and the Internet. Mission Operations Management will be able to participate and monitor up to the minute status of anomalies or other mission operations issues. In this paper we present the VMOC-CE project, system capabilities, and technologies.

Medina, Barbara↗

DOE OSTI2022

The Interaction of K and O 2 on Au(111): Multiple Growth Modes of Potassium Oxide and Their Catalytic Activity for CO Oxidation

Abstract In industrial catalysis, alkali cations are frequently used to promote activity or selectivity. Scanning tunneling microscopy, ambient‐pressure X‐ray photoelectron spectroscopy, and density‐functional calculations were used to study the structure and reactivity of potassium oxides in contact with the Au(111) surface. Three different types of oxides (K 2 O 2 , K 2 O and KO y with y <0.5) were observed on top of the gold substrate at 300–525 K. Initially, small aggregates of K 2 O 2 /K 2 O (1–2 nm in size) were seen at the elbows of the herringbone structure. After increasing the K coverage (>0.15 ML), large islands of the oxide (20–40 nm in size) appeared. These islands contained a mixture of K 2 O and KO y ( y <0.5). A key correlation was found involving the structure, oxidation state, and chemical activity of the alkali oxide. The small aggregates of potassium oxide had a very high catalytic activity for the oxidation of CO, being much more than plain promoters.

Shi, Rui↗

DOE OSTI2022

The Interaction of K and O 2 on Au(111): Multiple Growth Modes of Potassium Oxide and Their Catalytic Activity for CO Oxidation

Abstract In industrial catalysis, alkali cations are frequently used to promote activity or selectivity. Scanning tunneling microscopy, ambient‐pressure X‐ray photoelectron spectroscopy, and density‐functional calculations were used to study the structure and reactivity of potassium oxides in contact with the Au(111) surface. Three different types of oxides (K 2 O 2 , K 2 O and KO y with y <0.5) were observed on top of the gold substrate at 300–525 K. Initially, small aggregates of K 2 O 2 /K 2 O (1–2 nm in size) were seen at the elbows of the herringbone structure. After increasing the K coverage (>0.15 ML), large islands of the oxide (20–40 nm in size) appeared. These islands contained a mixture of K 2 O and KO y ( y <0.5). A key correlation was found involving the structure, oxidation state, and chemical activity of the alkali oxide. The small aggregates of potassium oxide had a very high catalytic activity for the oxidation of CO, being much more than plain promoters.

Shi, Rui↗