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Results for “Liquid structure simulation”

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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Molecular Structure and Dynamics of Interfacial Polymerized Ionic Liquids

Polymerized ionic liquids (polyILs) hold great promise for applications in energy conversion and storage. Many of these applications are underpinned by the structures and processes at the interface between polyILs and solid surfaces; however, the interfacial behavior of polyILs remains largely unexplored. Here, we report the molecular simulation results of poly(1-butyl-3-vinylimidazolium hexafluorophosphate) supported on neutral and charged quartz substrates. It is found that the structure of interfacial polyILs deviates greatly from that of bulk polyILs, affected by the distance from the substrate and the surface charge on the substrate. Particularly, the coordination of interfacial anions by the cations differs from that in the bulk since their coordination environment, e.g., conformation and clustering of polymer chains and their pendant cations, is greatly modified by the confinement at the substrate and the electrostatic polyIL-substrate interactions. Similar to the bulk anions, the interfacial anions diffuse mainly by intra-chain hopping, but at a rate much slower than in the bulk due to the slow decay of the association between interfacial anions and their neighboring cations, which can be traced to the unique structure of polymer chains and cations near the quartz surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Vapor–liquid equilibrium of water with the MB-pol many-body potential

Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor phases. In this work, we assessed the performance of MB-pol with respect to an important set of properties related to vapor-liquid coexistence and interfacial behavior. Through direct coexistence classical molecular dynamics simulations at temperatures of 400 K < T < 600 K, we calculated properties such as equilibrium coexistence densities, vapor-liquid interfacial tension, vapor pressure, and enthalpy of vaporization and compared the MB-pol results to experimental data. We also compared rigid vs fully flexible variants of the MB-pol model and evaluated system size effects for the properties studied. We found that the MB-pol model predictions are in good agreement with experimental data, even for temperatures approaching the vapor-liquid critical point; this agreement was largely insensitive to system sizes or the rigid vs flexible treatment of the intramolecular degrees of freedom. Furthermore, these results attest to the chemical accuracy of MB-pol and its high degree of transferability, thus enabling MB-pol's application across a large swath of water's phase diagram.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Directed self-assembly of chiral liquid crystals into biomimetic bouligand structures in thin film

The Bouligand structure, renowned for its helicoidal arrangement and enhanced mechanical properties, has attracted significant research interest for its ability to impart enhanced strength to intrinsically soft materials. Biomimetic approaches have centered on fibrous structures in bulk materials, but translating this architecture into thin-film regime for miniaturized-wearable devices with programmable functions remains challenging. Here, we direct the self-assembly of cholesteric liquid crystals (CLCs) into hierarchical helical structures using chemically patterned surfaces. Alternating surface anchoring regions align uniform lying-down helices at the nanoscale, guiding a secondary microscale helical structure exhibiting both left- and right-handed twists. This mimetic Bouligand structure in CLCs enables optical modulation under applied field and strain with enhanced mechanical response. Simulations reveal the structural evolution from initial Bouligand configuration in LC layers to alternating twist helices. This research provides a basis for designing and manufacturing miniaturized or wearable devices with nanometer-scale precision in regulating electro-optical and mechanical properties. Bouligand structures, which offer strength in natural materials, are of interest but difficult to obtain. Here, the authors report the development of such structures by directed self-assembly of cholesteric single crystals into hierarchical helical structures, with the secondary structure having right and left-handed twists.

Bouligand structure↗
DOE OSTI2018

Study of Lasing in Liquid-Crystal Systems with Microgratings

Waveguide lasing in a layer of nematic liquid crystal (NLC) doped with a dye has been experimentally observed. A chromium micrograting with a period of 1.76 μm has been deposited on the surface one of the cell substrates to provide a distributed feedback (DFB) and partially extract laser radiation to a quartz substrate. The DFB provides lasing in the ninth diffraction order for waveguide TM modes. Laser radiation is observed at the output of the substrate end face at an angle of 67.0° ± 1.5° with respect to the normal to the waveguide plane. An increase in voltage across the micrograting electrodes leads to red-shifted multimode lasing. A numerical simulation of a structure imitating the experimental cell has shown good agreement between the calculation results and experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Microscopic Theory of Long-Time Center-of-Mass Self-Diffusion and Anomalous Transport in Ring Polymer Liquids

We construct a microscopic theory at the level of segment-scale correlated space–time intermolecular forces for the long-time center-of-mass (CM) diffusion constant and intermediate-time non-Fickian transport in dense solutions and melts of ring polymers. The approach combines ideas of polymer, colloid, and liquid-state statistical mechanics to quantify how the multifractal intra-ring conformational structure and inter-ring packing correlations determine dynamic caging constraints and time-dependent friction. Breakdown of Rouse theory is predicted to occur due to length scale-dependent temporal correlation of forces exerted on pairs of tagged ring segments from surrounding polymers. At large enough degrees of polymerization (N), a stronger scaling of the CM diffusion constant (D ∝ N –2 ) is predicted, with a crossover N D proportional to the product of the system-specific macromolecular volume fraction and dimensionless compressibility. In analogy with caging effects in glass-forming fluids, the theory does appear to begin to fail at sufficiently high N/N D for the center-of-mass diffusivity, likely due to another crossover to an even slower activated transport regime. However, use of N/N D with the theoretically predicted N D , in conjunction with dynamic blob scaling ideas for local Rouse friction, collapses semidilute and concentrated solution simulation data onto a master curve. Based on the same physical ideas employed to predict the diffusion constant, a generalized Langevin equation description is formulated for intermediate-time CM transport. It predicts two subdiffusive regimes that emerge due to the self-similar nature of internal ring structure. Analytic and numerical predictions for the apparent non-Fickian exponent as a function of time, N/N D and dimensionless compressibility, the evolution of the maximum degree of subdiffusive motion with N/N D , and the time scale for recovering Fickian diffusion are made, all of which are in good accordance with melt simulations. Furthermore, the present work sets the stage to address activated dynamics and glass formation on the macromolecular scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ionization by XFEL radiation produces distinct structure in liquid water

In the warm dense matter (WDM) regime, where condensed, gas, and plasma phases coexist, matter frequently exhibits unusual properties that cannot be described by contemporary theory. Experiments reporting phenomena in WDM are therefore of interest to advance our physical understanding of this regime, which is found in dwarf stars, giant planets, and fusion ignition experiments. Using 7.1 keV X-ray free electron laser radiation (nominally 5×10 5 J/cm 2 ), we produced and probed transient WDM in liquid water. Wide-angle X-ray scattering (WAXS) from the probe reveals a new ~9 Å structure that forms within 75 fs. By 100 fs, the WAXS peak corresponding to this new structure is of comparable magnitude to the ambient water peak, which is attenuated. Simulations suggest that the experiment probes a superposition of two regimes. In the first, fluences expected at the focus severely ionize the water, which becomes effectively transparent to the probe. In the second, out-of-focus pump radiation produces O 1+ and O 2+ ions, which rearrange due to Coulombic repulsion over 10 s of fs. Our simulations account for a decrease in ambient water signal and an increase in low-angle X-ray scattering but not the experimentally observed 9 Å feature, presenting a new challenge for theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRSDate not supplied

Modeling Autogenous Pressurization and Draining of a Cryogenic Storage Tank in Normal Gravity

A two-phase CFD model for autogenous pressurization and draining of a cryogenic storage tank is presented using both the Sharp Interface and Volume-Of-Fluid (VOF) approaches for capturing the front and the associated interfacial heat, mass and momentum transfer between the liquid and vapor regions. Both models are validated against data provided by the Cryogenic Propellant Storage and Transfer (CPST) Engineering Development Unit (EDU) experiment. The results of the autogenous pressurization are presented first, focusing on the phase change and turbulence effects on the tank pressure and temperature predictions. Both the Sharp Interface (SI-CFD) and VOF (VOF-CFD) multiphase models predict tank pressure during pressurization within 3% of the measured values. The sensitivity of key physical and numerical parameters of the problem are tested using the Sharp Interface model. Effects of the accommodation coefficient (AC), and the computational grid structure are studied. The second part of this paper is devoted to validating the SI-VOF model, with an enhanced capability of moving the liquid-vapor interface, against the draining segment of the EDU experiment. The VOF-CFD model was also used to simulate tank draining and its results were compared with the results of the Sharp Interface model with the moving interface. Both models predict tank pressure during draining within 3.5% of the measured values. Pressure decrease rate is underpredicted by both models during the first 100 seconds of draining but matches the experimental rate for the rest of the simulation.

Computational Fluid Dynamics↗
NASA NTRSDate not supplied

Modeling Autogenous Pressurization and Draining of a Cryogenic Storage Tank in Normal Gravity

A two-phase CFD model for autogenous pressurization and draining of a cryogenic storage tank is presented using both the Sharp Interface and Volume-Of-Fluid (VOF) approaches for capturing the front and the associated interfacial heat, mass and momentum transfer between the liquid and vapor regions. Both models are validated against data provided by the Cryogenic Propellant Storage and Transfer (CPST) Engineering Development Unit (EDU) experiment1. The results of the autogenous pressurization are presented first, focusing on the phase change and turbulence effects on the tank pressure and temperature predictions. Both the Sharp Interface (SI-CFD) and VOF (VOF-CFD) multiphase models predict tank pressure during pressurization within 3% of the measured values. The sensitivity of key physical and numerical parameters of the problem are tested using the Sharp Interface model. Effects of the accommodation coefficient (AC), and the computational grid structure are studied. The second part of this paper is devoted to validating the SI-VOF model, with an enhanced capability of moving the liquid-vapor interface, against the draining segment of the EDU experiment. The VOF-CFD model was also used to simulate tank draining and its results were compared with the results of the Sharp Interface model with the moving interface. Both models predict tank pressure during draining within 3.5% of the measured values. Pressure decrease rate is underpredicted by both models during the first 100 seconds of draining but matches the experimental rate for the rest of the simulation.

Computational Fluid Dynamics↗
DOE OSTI2021

Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

The split of the 1??! peak observed in the X-ray emission (XE) spectrum of liquid water has been the focus of intense research over the last two decades. Although several hypotheses have been proposed to explain the origin of the 1??! splitting, a general consensus has not yet been reached. In this study, we introduce a novel theoretical/computational approach which, combining pathintegral molecular dynamics (PIMD) simulations carried out with the MB-pol potential energy function and time-dependent density functional theory (TD-DFT) calculations, correctly predicts the split of the 1??! peak in liquid water and not in crystalline ice. A systematic analysis in terms of the underlying local structure of liquid water at ambient conditions indicates that several different hydrogen-bonding motifs contribute to the overall XE lineshape in the energy range corresponding to emissions from the 1??! orbitals, which suggests that it is not possible to unambiguously attribute the split of the 1??! peak to only two specific structural arrangements of the underlying hydrogen-bonding network.

Cruzeiro, Vinicius↗
DOE OSTI2020

Commensurate states and pattern switching via liquid crystal skyrmions trapped in a square lattice

Using continuum based simulations we show that a rich variety of skyrmion liquid crystal states can be realized in the presence of a periodic obstacle array. As a function of the number of skyrmions per obstacle we find hexagonal, square, dimer, trimer and quadrimer ordering, where the n-mer structures are a realization of a molecular crystal state of skyrmions. As a function of external field and obstacle radius we show that there are transitions between the different crystalline states as well as mixed and disordered structures. Here, we discuss how these states are related to commensurate effects seen in other systems, such as vortices in type-II superconductors and colloids interacting with two dimensional substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Prolate and oblate chiral liquid crystal spheroids

Liquid crystals are known to exhibit intriguing textures and color patterns, with applications in display and optical technologies. This work focuses on chiral materials and examines the palette of morphologies that arises when microdroplets are deformed into nonspherical shapes in a controllable manner. Specifically, geometrical confinement and mechanical strain are used to manipulate orientational order, phase transitions, and topological defects that arise in chiral liquid crystal droplets. Inspired by processes encountered in nature, where insects and animals often rely on strain and temperature to alter the optical appearance of dispersed liquid crystalline elements, chiral droplets are dispersed in polymer films and deformation induced by uniaxial or biaxial stretching. Our measurements are interpreted by resorting to simulations of the corresponding systems, thereby providing an in-depth understanding of the morphologies that arise in these materials. The reported structures and assemblies offer potential for applications in smart coatings, smart fabrics, and wearable sensors.

42 ENGINEERING↗
DOE OSTI2024

Aqueous Titania Interfaces

Water–metal oxide interfaces are central to many phenomena and applications, ranging from material corrosion and dissolution to photoelectrochemistry and bioengineering. In particular, the discovery of photocatalytic water splitting on TiO 2 has motivated intensive studies of water-TiO 2 interfaces for decades. So far, a broad understanding of the interaction of water vapor with several TiO 2 surfaces has been obtained. However, much less is known about liquid water–TiO 2 interfaces, which are more relevant to many practical applications. Probing these complex systems at the molecular level is experimentally challenging and is sometimes possible only through computational studies. This review summarizes recent advances in the atomistic understanding, mostly through computational simulations, of the structure and dynamics of interfacial water on TiO 2 surfaces. The main focus is on the nature, molecular or dissociated, of water in direct contact with low-index defect-free crystalline surfaces. The hydroxyls resulting from water dissociation are essential in the photooxidation of water and critically affect the surface chemistry of TiO 2.

density functional theory↗
NASA NTRS1998

Performance of the Spacecraft Propulsion Research Facility During Altitude Firing Tests of the Delta 3 Upper Stage

The Spacecraft Propulsion Research Facility at the NASA Lewis Research Center's Plum Brook Station was reactivated in order to conduct flight simulation ground tests of the Delta 3 cryogenic upper stage. The tests were a cooperative effort between The Boeing Company, Pratt and Whitney, and NASA. They included demonstration of tanking and detanking of liquid hydrogen, liquid oxygen and helium pressurant gas as well as 12 engine firings simulating first, second, and third burns at altitude conditions. A key to the success of these tests was the performance of the primary facility systems and their interfaces with the vehicle. These systems included the structural support of the vehicle, propellant supplies, data acquisition, facility control systems, and the altitude exhaust system. While the facility connections to the vehicle umbilical panel simulated the performance of the launch pad systems, additional purge and electrical connections were also required which were unique to ground testing of the vehicle. The altitude exhaust system permitted an approximate simulation of the boost-phase pressure profile by rapidly pumping the test chamber from 13 psia to 0.5 psia as well as maintaining altitude conditions during extended steady-state firings. The performance of the steam driven ejector exhaust system has been correlated with variations in cooling water temperature during these tests. This correlation and comparisons to limited data available from Centaur tests conducted in the facility from 1969-1971 provided insight into optimizing the operation of the exhaust system for future tests. Overall, the facility proved to be robust and flexible for vehicle space simulation engine firings and enabled all test objectives to be successfully completed within the planned schedule.

Meyer, Michael L.↗
NASA NTRS1998

Computer Modeling of the Thermal Conductivity of Cometary Ice

The main objective of this research was to estimate the thermal conductivity of cometry ices from computer simulations of model amorphous ices. This was divided into four specific tasks: (1) Generating samples of amorphous water ices at different microporosities; (2) Comparing the resulting molecular structures of the ices with experimental results, for those densities where data was available; (3) Calculating the thermal conductivities of liquid water and bulk amorphous ices and comparing these results with experimentally determined thermal conductivities; and (4) Investigating how the thermal conductivity of amorphous ice depends upon the microscopic porosity of the samples. The thermal conductivity was found to be only weakly dependent on the microstructure of the amorphous ice. In general, the amorphous ices were found to have thermal conductivities of the same order of magnitude as liquid water. This is in contradiction to recent experimental estimates of the thermal conductivity of amorphous ice, and it is suggested that the extremely low value obtained experimentally is due to larger-scale defects in the ice, such as cracks, but it is not an intrinsic property of the bulk amorphous ice.

Bunch, Theodore E.↗
DOE OSTI2020

Stabilized Electrode/Electrolyte Interphase by a Saturated Ionic Liquid Electrolyte for High-Voltage NMC532/Si-Graphite Cells

Nonaqueous electrolyte has become one of the technical barriers in enabling Li-ion battery comprising of a high voltage cathode and high capacity anode. Here, we demonstrate a saturated piperidinum bis(fluorosulfonyl)imide ionic liquid (IL) with a LiFSI salt not only supports the redox reaction on the cathode at high voltages, but also shows exceptional kinetic stability on the lithiated anode as evidenced by its improved cycling performance in a NMC532/Si-graphite full cells cycled between 4.6 and 3.0 V. On the basis of the spectroscopic/microscopic analysis and molecular dynamics (MD) simulations, the superior performance of the cells is attributed to the formation of solid-electrolyte-interphase on both electrode as well as unique solvation structure where a deadlocked coordination network is established at the saturated state, which prevents transition metal dissolution into the electrolyte via a solvation process.

25 ENERGY STORAGE↗
NASA NTRS1985

Analytical simulation of weld effects in creep range

The inelastic analysis procedure used to investigate the effect of welding on the creep rupture strength of a typical Liquid Metal Fast Breeder Reactor (LMFBR) nozzle is discussed. The current study is part of an overall experimental and analytical investigation to verify the inelastic analysis procedure now being used to design LMFBR structural components operating at elevated temperatures. Two important weld effects included in the numerical analysis are: (1) the residual stress introduced in the fabrication process; and (2) the time-independent and the time-dependent material property variations. Finite element inelastic analysis was performed on a CRAY-1S computer using the ABAQUS program with the constitutive equations developed for the design of LMFBR structural components. The predicted peak weld residual stresses relax by as much as 40% during elevated temperature operation, and their effect on creep-rupture cracking of the nozzle is considered of secondary importance.

Dhalla, A. K.↗
DOE OSTI2024

A versatile approach to stabilize liquid-liquid interfaces using surfactant self-assembly

Stabilizing liquid–liquid interfaces, whether between miscible or immiscible liquids, is crucial for a wide range of applications, including energy storage, microreactors, and biomimetic structures. In this study, a versatile approach for stabilizing the water-oil interface is presented using the morphological transitions that occur during the self-assembly of anionic, cationic, and nonionic surfactants mixed with fatty acid oils. The morphological transitions underlying this approach are characterized and extensively studied through small-angle X-ray scattering (SAXS), rheometry, and microscopy techniques. Dissipative particle dynamics (DPD) as a simulation tool is adopted to investigate these morphological transitions both in the equilibrium ternary system as well as in the dynamic condition of the water-oil interface. Such a versatile strategy holds promise for enhancing applications such as liquid-in-liquid 3D printing. Moreover, it has the potential to revolutionize a wide range of fields where stabilizing liquid–liquid interfaces not only offers unprecedented opportunities for fine-tuning nanostructural morphologies but also imparts interesting practical features to the resulting liquid shapes. These features include perfusion capabilities, self-healing, and porosity, which could have significant implications for various industries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structural and Dynamical Insights into the Formation Process of a Cross-Linked Polymer Network in Acrylic Adhesives During Thermal Curing

Many modern adhesives, sealants, and coatings rely on the controlled transition from a liquid to a solid state by forming a three-dimensional cross-linked polymer network, often referred to as curing. The curing process, which is initiated by the mixing of reactive components or an external trigger, defines the structure of a network and further controls the final mechanical properties of cured materials. However, the curing mechanism is not fully understood yet due to the lack of experimental tools capable of directly probing the structure and dynamics of a network over relevant time- and length scales. Here, in this paper, we report the curing process of a commercial two-component methyl methacrylate (MMA) adhesive using in operando X-ray photon correlation spectroscopy (XPCS), a method that closely simulates the target manufacturing environment of the adhesive. The results are then integrated with those obtained by rheology, differential scanning calorimetry (DSC), and transmission electron microscopy to establish the structure–dynamics–process–property relationship. The XPCS results identify four distinct stages in the curing process after the mixing, extrusion, and deposition of the acrylic adhesive: (i) At a cure time (or “aging time”, t age ) of less than 1 min, nanodomains of polymerized MMA are formed within a liquid monomeric MMA matrix. The average size is several nm and remains constant over t age , while the dynamics of the nanodomains are slowed down with t age due to an increase in the viscosity of the MMA matrix. (ii) After t age > 1 min, the size of the nanodomains increases with t age until the gel point (= 6.3 min after mixing as determined by rheology). The dynamics of the nanodomains also increase due to the heat generated by the exothermic reaction. (iii) At the gel point, the nanodomains begin to interconnect each other, resulting in a network structure with a characteristic length of about 100 nm. This characteristic network size does not change for the rest of the curing process up to t age = 500 min. The dynamics of the network structure, however, show a rapid slowing down with t age up to t age ≈ 12 min, corresponding to the onset of vitrification (as determined by rheology). (iv) At t age > 12 min, when the DSC and rheology data can no longer provide meaningful information, the XPCS data show a further slowing down of the network dynamics associated with vitrification. Our results provide rich and complex insights into the physics and material design of thermosets in commercially relevant processes, which are essential for future industrial applications.

36 MATERIALS SCIENCE↗