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Results for “dynamic surface tuning”

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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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Understanding the ordering mechanisms of self-assembled nanostructures of block copolymers during zone annealing

A theoretical method based on dynamic version of self-consistent field theory is extended to investigate directed self-assembly behaviors of block copolymers subjected to zone annealing. The ordering mechanisms and orientation modulation of microphase-separated nanostructures of block copolymers are discussed in terms of sweep velocity, wall preference, and Flory-Huggins interaction parameter. The simulated results demonstrate that the long-range ordered nanopatterns are achieved by lowering the sweep velocity of zone annealing due to the incorporation of templated ordering of block copolymers. The surface enrichment by one of the two polymer species induces the orientation modulation of defect-free nanostructures through finely tuning the composition of block copolymers and the preference of walls. Additionally, the Flory-Huggins interaction parameters of block copolymers in the distinct regions are main factors to design the zone annealing process for creating the highly ordered nanostructures with single orientation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Building superlattices from individual nanoparticles via template-confined DNA-mediated assembly

DNA programmable assembly has been combined with top-down lithography to construct superlattices of discrete, reconfigurable nanoparticle architectures on a gold surface over large areas. Specifically, the assembly of individual colloidal plasmonic nanoparticles with different shapes and sizes is controlled by oligonucleotides containing “locked” nucleic acids and confined environments provided by polymer pores to yield oriented architectures that feature tunable arrangements and independently controllable distances at both nanometer- and micrometer-length scales. These structures, which would be difficult to construct by other common assembly methods, provide a platform to systematically study and control light-matter interactions in nanoparticle-based optical materials. The generality and potential of this approach are explored by identifying a broadband absorber with a solvent polarity response that allows dynamic tuning of visible light absorption.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Rational design of heterogeneous single-site catalysts via surface organometallic chemistry

Single-site heterogeneous catalysts offer an attractive route to unite the molecular precision of homogeneous catalysis with the durability and practical advantages of solids. Surface organometallic chemistry (SOMC) provides a particularly powerful strategy for this purpose by grafting molecular precursors onto tailored surfaces and converting support functionalities into ligand environments for isolated metal centers. As a result, SOMC brings the language and logic of coordination chemistry to heterogeneous catalysis, where the support becomes an integral part of the active site coordination sphere. This Review surveys recent progress in the rational design of SOMC-derived single-site catalysts, with emphasis on synthetic routes, post synthetic transformations, and the deliberate tuning of catalytic behavior through metal-support interactions. Discussions are made on how support identity, hydroxyl topology, acidity, and redox activity shape the geometry, electronic structure, and oxidation state of supported metal sites, as well as how these factors determine activity, selectivity, and stability. We also examine a central limitation of these systems: despite their molecularly informed design, supported single sites often exist as structurally distributed ensembles rather than uniform species, particularly on amorphous supports. This site heterogeneity, along with catalyst dynamics under operating conditions, remains a major barrier to definitive structure-activity relationships. Therefore, emerging approaches that combine advanced characterization, first-principles modeling, ensemble kinetics, and machine learning to resolve active-site structure and guide catalyst development are highlighted. Together, these advances position SOMC as a versatile coordination chemistry framework for the predictive design of heterogeneous catalysts with well-defined molecularly tailored active sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments relies upon the global momentum conservation of the fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. Numerical examples illustrate the method's application to predicting bulk fluid motion including lateral propellant slosh in low-g conditions.

Orr, Jeb S.↗
DOE OSTI2021

Defect-Driven Oxide Transformations and the Electrochemical Interphase

The redox reaction pathway is crucial to the sustainable production of the fuels and chemicals required for a carbon-neutral society. Our society is becoming increasingly dependent on devices using batteries and electrolyzers, all of which rely on a series of redox reactions. The overall properties of oxide materials make them very well suited for such electrochemical and catalytic applications due to their associated cationic redox properties and the static site-adsorbate interactions. As these technologies have matured, it has become apparent that defect-driven redox reactions, defect-coupled diffusion, and structural transformations that are both time- and rate-dependent are also critical materials processes. This change in focus, considering not only redox properties but also more complex, dynamic behaviors, represents a new research frontier in the molecular sciences as they are strongly linked to device operation and degradation and lie at the heart of various phenomena that take place at electrochemical interfaces. Fundamental studies of the structural, electronic, and chemical transformation mechanisms are key to the advancement of materials and technological innovations that could be implemented in various electrochemical systems. In this Account, we focus on recent studies and advances in characterizing and understanding the dynamic redox evolution and structural transformations that take place in model perovskites and layered oxides under reactive conditions and correlate them with degradation mechanisms and operations in electrolyzers and batteries. We show that the dynamic evolution of oxygen vacancies and cationic migration in the surface or bulk occurs at the solid-liquid interface, using a combination of different synchrotron-based Xray spectroscopies and scattering probes. Detailed redox-structure-reactivity correlation studies show how defects and diffusion processes can be tailored to drive various physical and chemical transformations in electrolyzers and batteries. We also highlight a strong correlation between oxygen redox reactivity and structural reorganization in both model thin films and particles, helping to bridge the gap between fundamental studies of the reaction mechanism and device applications. Finally, on the basis of these findings, we discuss strategies to probe and tune the redox reactivity and structural stability of the redox-active oxide interphase toward devising efficient pathways for energy and chemical harvesting.

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

PageRank as a Collective Variable to Study Complex Chemical Transformations and Their Energy Landscapes

A reduced set of reaction coordinates are often employed in chemistry to describe the collective change between reactants and products within the context of rare event theories and in the exploration of energy landscapes. While incredibly powerful, use of these collective variables becomes increasingly challenging as the systems under study become more complex. Recent advancement of new descriptions of collective molecular coordinates have included PageRank (PR) analysis of the network of interactions about molecules and atoms within a system. Herein, PR is developed as a continuous variable that not only captures chemical transformations but can also be employed as a collective variable for a process that could span a highly dimensional energy surface. The derivatives of PR with respect to atomic coordinates are presented, and subsequently combined with forces during a chemical transformation within biased molecular dynamics sampling simulations to create the potential of mean force (PMF). This technique is demonstrated for two reactions: 1) the transformation of tetrahedral [Al(OH)4]-(aq) to octahedral [Al(OH)4(H2O)2]-(aq), and 2) the formation of contact ion pairs (CIPs) and solvent separated ion pairs (SSIPs) of Na+ and OH- in bulk water. Comparison of the behavior of the PR collective variable in both examples reveals that the ability of the PR to resolve local versus extended configurational attributes is tuned by the size of the network employed. This is a unique feature of PageRank that enables control over the resolution of the PMF that is produced.

chemistry, theories, PageRank↗
DOE OSTI2019

Advanced WEC Dynamics and Controls MASK3 Test

Sandia National Laboratories and the Department of Energy (DOE) have completed on a multi-year program to examine the effects of control theory on increasing power produced by resonant wave energy conversion (WEC) devices. The tank tests have been conducted at the Naval Surface Warfare Center Carderock Division (NSWCCD) Maneuvering and Sea Keeping Basin (MASK) in West Bethesda, MD. This report outlines the "MASK 3 " wave tank test within the Advanced WEC Dynamics and Controls (AWDC) project. This test represents the final test in the AWDC project. The focus of the MASK 3 test was to consider coordinated 3 -degree-of-freedom ( 3 DOF) control of a WEC in a realistic ocean environment. A key aspect of this test was the inclusion of a "self-tunine mechanism which uses an optimization algorithm to update controller gains based on a changing sea state. The successful implementation of the self-tuning mechanism is the last crucial step required for such a controller to be implemented in real ocean environments.

16 TIDAL AND WAVE POWER↗
DOE OSTI2016

Molecular events in the light of strong fields: A light‐induced potential scenario

A new perspective on how to manipulate molecules by means of very strong laser pulses is emerging with insights from the so‐called light‐induced potentials, which are the adiabatic potential energy surfaces of molecules severely distorted by the effect of the strong field. Different effects appear depending on how the laser frequency is tuned, to a certain electronic transition, creating light‐induced avoided crossings, or very off‐resonant, generating Stark shifts. In the former case it is possible to induce dramatic changes in the geometry and redistribution of charges in the molecule while the lasers are acting and to fully control photodissociation reactions as well as other photochemical processes. Several theoretical proposals taken from the work of the authors are reviewed and analyzed showing the unique features that the strong‐laser chemistry opens to control the transient properties and the dynamics of molecules. © 2016 Wiley Periodicals, Inc.

Chang, Bo Y.↗
DOE OSTI2017

Harnessing catalytic pumps for directional delivery of microparticles in microchambers

The directed transport of microparticles in microfluidic devices is vital for efficient bioassays and fabrication of complex microstructures. There remains, but, a need for methods to propel and steer microscopic cargo that do not require modifying these particles. By using theory and experiments, we show that catalytic surface reactions can be used to deliver microparticle cargo to specified regions in microchambers. Here reagents diffuse from a gel reservoir and react with the catalyst-coated surface. Fluid density gradients due to the spatially varying reagent concentration induce a convective flow, which carries the suspended particles until the reagents are consumed. Consequently, the cargo is deposited around a specific position on the surface. The velocity and final peak location of the cargo can be tuned independently. And by increasing the local particle concentration, highly sensitive assays can be performed efficiently and rapidly. Moreover, the process can be repeated by introducing fresh reagent into the microchamber.

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

Mapping the Interfacial Chemistry and Structure of Partially Fluorinated Bottlebrush Polymers and Their Linear Analogues

Polymer interfaces are key to a range of applications including membranes for chemical separations, hydrophobic coatings, and passivating layers for antifouling. While important, challenges remain in probing the interfacial monolayer where the molecular ordering and orientation can change depending on the chemical makeup or processing conditions. In this work, we leverage surface specific vibrational sum frequency generation (SFG) and the associated dependence on molecular symmetry to elucidate the ordering and orientations of key functional groups for poly(2,2,2-trifluoroethyl methacrylate) bottlebrush polymers and their linear polymer analogues. These measurements were framed by atomistic molecular dynamic simulations to provide a complementary physical picture of the gas–polymer interface. Simulations and SFG measurements show that methacrylate backbones are buried beneath a layer of trifluoroethyl containing side groups that result in structurally similar interfaces regardless of the polymer molecular weight or architecture. The average orientational angles of the trifluoroethyl containing side groups differ depending on polymer linear and bottlebrush architectures, suggesting that the surface groups can reorient via available rotational degrees of freedom. Results show that the surfaces of the bottlebrush and linear polymer samples do not strongly depend on molecular weight or architecture. As such, one cannot rely on increasing the molecular weight or altering the architecture to tune surface properties. This insight into the polymer interfacial structure is expected to advance the design of new material interfaces with tailored chemical/functional properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Beam imaging in the injection line of the INFN-LNS superconducting cyclotron

A cheap and efficient diagnostic system for beam monitoring has been recently developed at INFN-LNS in Catania. It consists of a high sensitivity CCD camera detecting the light produced by an ion beam hitting the surface of a scintillating screen and a frame grabber for image acquisition. A scintillating screen, developed at INFN-LNS and consisting of a 2 μm BaF{sub 2} layer evaporated on an aluminium plate, has been tested by using {sup 20}Ne and {sup 40}Ar beams in the keV energy range. The CAESAR ECR ion source has been used for investigating the influence of the frequency and magnetic field tuning effects, the impact of the microwave injected power, and of the focusing solenoids along the low energy beam transport on the beam shape and current. These tests will allow to better understand the interplay between the plasma and beam dynamics and, moreover, to improve the transport efficiency along the low energy beam line and the matching with the superconducting cyclotron, particularly relevant in view of the expected upgrade of the machine.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Surface acoustic wave generation and detection in the quantum paraelectric regime of SrTiO 3 -based heterostructures

Strontium titanate (STO), apart from being a ubiquitous substrate for complex-oxide heterostructures, possesses a multitude of strongly coupled electronic and mechanical properties. Surface acoustic wave (SAW) generation and detection offers insight into electromechanical couplings that are sensitive to quantum paraelectricity and other structural phase transitions. Propagating SAWs can interact with STO-based electronic nanostructures, in particular LaAlO 3 /SrTiO 3 (LAO/STO). Here, we report the generation and detection of SAW within LAO/STO heterointerfaces at cryogenic temperatures ( T ≥ 2 K) using superconducting interdigitated transducers. Further, the temperature dependence shows an increase in the SAW quality factor that saturates at T ≈ 8 K. The effect of backgate tuning on the SAW resonance frequency shows the possible acoustic coupling with the ferroelastic domain wall evolution. This method of generating SAWs provides a pathway towards the dynamic tuning of ferroelastic domain structures, which are expected to influence the electronic properties of complex-oxide nanostructures. Devices that incorporate SAWs may in turn help to elucidate the role of ferroelastic domain structures in mediating electronic behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Modeling Heat Loss through Piston and Effects of Thermal Boundary Coatings in Diesel Engine Simulations using Conjugate Heat Transfer models

Heat loss through wall boundaries play a dominant role in the overall performance and efficiency of internal combustion engines. Typical engine simulations use constant temperature wall boundary conditions. These boundary conditions cannot be estimated accurately from experiments due to the complexities involved with engine combustion. As a result they introduce a large uncertainty in engine simulations and serve as a tuning parameter. Modeling the process of heat transfer through the solid walls in an unsteady engine computational fluid dynamics (CFD) simulation can lead to the development of higher fidelity engine calculations. These models can be used to study the impact of heat loss on engine efficiency and explore new design methodologies that can reduce heat losses. In this work, a single cylinder diesel engine is modeled along with the solid piston coupled to the fluid domain. Conjugate heat transfer (CHT) modeling techniques were implemented to model heat losses for a full cycle of a Navistar diesel engine. This CFD model is then validated against experimental data available from thermocouples embedded inside the piston surface. The overall predictions from the model match closely with the experimental observations. The validated model is further used to explore the benefits of thermal barrier coatings (TBC) on piston bowls. The effect of TBC coatings were modeled as a thermal resistance in the heat transfer models. Full cycle 3D engine simulations provide quantitative insights into heat loss and thus calculate the efficiency gain by the use of TBC coatings. The work establishes a validated modeling framework for CHT modeling in reciprocating engine simulations.

Kundu, Prithwish↗
DOE OSTI2012

Linking synchronization to self-assembly using magnetic Janus colloids

Synchronization occurs widely in the natural and technological worlds, from the rhythm of applause and neuron firing1 to the quantum mechanics of coupled Josephson junctions2, but has not been used to produce new spatial structures. Our understanding of self-assembly has evolved independently in the fields of chemistry and materials, and with a few notable exceptions3,4 has focused on equilibrium rather than dynamical systems. Here we combine these two phenomena to create synchronization-selected microtubes of Janus colloids, micron-sized spherical particles with different surface chemistry on their opposing hemispheres, which we study using imaging and computer simulation. A thin nickel film coats one hemisphere of each silica particle to generate a discoid magnetic symmetry, such that in a precessing magnetic field its dynamics retain crucial phase freedom. Synchronizing their motion, these Janus spheres self-organize into micrometre-scale tubes in which the constituent particles rotate and oscillate continuously. In addition, the microtube must be tidally locked to the particles, that is, the particles must maintain their orientation within the rotating microtube. This requirement leads to a synchronization-induced structural transition that offers various applications based on the potential to form, disintegrate and fine-tune self-assembled in-motion structures in situ. Lastly, it offers a generalizable method of controlling structure using dynamic synchronization criteria rather than static energy minimization, and of designing new field-driven microscale devices in which components do not slavishly follow the external field.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Subgrid Scale Modeling in Solar Convection Simulations using the ASH Code

The turbulent solar convection zone has remained one of the most challenging and important subjects in physics. Understanding the complex dynamics in the solar con- vection zone is crucial for gaining insight into the solar dynamo problem. Many solar observatories have generated revealing data with great details of large scale motions in the solar convection zone. For example, a strong di erential rotation is observed: the angular rotation is observed to be faster at the equator than near the poles not only near the solar surface, but also deep in the convection zone. On the other hand, due to the wide range of dynamical scales of turbulence in the solar convection zone, both theory and simulation have limited success. Thus, cutting edge solar models and numerical simulations of the solar convection zone have focused more narrowly on a few key features of the solar convection zone, such as the time-averaged di erential rotation. For example, Brun & Toomre (2002) report computational finding of differential rotation in an anelastic model for solar convection. A critical shortcoming in this model is that the viscous dissipation is based on application of mixing length theory to stellar dynamics with some ad hoc parameter tuning. The goal of our work is to implement the subgrid scale model developed at CTR into the solar simulation code and examine how the differential rotation will be a affected as a result. Specifically, we implement a Smagorinsky-Lilly subgrid scale model into the ASH (anelastic spherical harmonic) code developed over the years by various authors. This paper is organized as follows. In x2 we briefly formulate the anelastic system that describes the solar convection. In x3 we formulate the Smagorinsky-Lilly subgrid scale model for unstably stratifed convection. We then present some preliminary results in x4, where we also provide some conclusions and future directions.

Young, Y.-N.↗
NASA NTRS2015

Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments is based upon a novel approach that relies on the global momentum conservation of the closed fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. A numerical example illustrates the method's application to prediction of bulk fluid behavior during a spacecraft ullage settling maneuver.

Orr, Jeb S.↗
DOE OSTI2014

The effect of substrate on thermodynamic and kinetic anisotropies in atomic thin films

Glasses have a wide range of technological applications. The recent discovery of ultrastable glasses that are obtained by depositing the vapor of a glass-forming liquid onto the surface of a cold substrate has sparked renewed interest in the effects of confinements on physicochemical properties of liquids and glasses. Here, we use molecular dynamics simulations to study the effect of substrate on thin films of a model glass-forming liquid, the Kob-Andersen binary Lennard-Jones system, and compute profiles of several thermodynamic and kinetic properties across the film. We observe that the substrate can induce large oscillations in profiles of thermodynamic properties such as density, composition, and stress, and we establish a correlation between the oscillations in total density and the oscillations in normal stress. We also demonstrate that the kinetic properties of an atomic film can be readily tuned by changing the strength of interactions between the substrate and the liquid. Most notably, we show that a weakly attractive substrate can induce the emergence of a highly mobile region in its vicinity. In this highly mobile region, structural relaxation is several times faster than in the bulk, and the exploration of the potential energy landscape is also more efficient. In the subsurface region near a strongly attractive substrate, however, the dynamics is decelerated and the sampling of the potential energy landscape becomes less efficient than the bulk. We explain these two distinct behaviors by establishing a correlation between the oscillations in kinetic properties and the oscillations in lateral stress. Our findings offer interesting opportunities for designing better substrates for the vapor deposition process or developing alternative procedures for situations where vapor deposition is not feasible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗