Experimental and theoretical studies of liquid sloshing at simulated low gravities
Low gravity liquid sloshing in rigid cylindrical tank
CYLINDRICAL TANK↗
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Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures
Exploring mesoscopic physical phenomena has always been a challenge for brute-force all-atom molecular dynamics simulations. Although recent advances in computing hardware have improved the accessible length scales, reaching mesoscopic timescales is still a significant bottleneck. Coarse-graining of all-atom models allows robust investigation of mesoscale physics with a reduced spatial and temporal resolution but preserves desired structural features of molecules, unlike continuum-based methods. Here, we present a hybrid bond-order coarse-grained forcefield (HyCG) for modeling mesoscale aggregation phenomena in liquid–liquid mixtures. The intuitive hybrid functional form of the potential offers interpretability to our model, unlike many machine learning based interatomic potentials. We parameterize the potential with the continuous action Monte Carlo Tree Search (cMCTS) algorithm, a reinforcement learning (RL) based global optimizing scheme, using training data from all-atom simulations. The resulting RL-HyCG correctly describes mesoscale critical fluctuations in binary liquid–liquid extraction systems. cMCTS, the RL algorithm, accurately captures the mean behavior of various geometrical properties of the molecule of interest, which were excluded from the training set. The developed potential model along with the RL-based training workflow could be applied to explore a variety of other mesoscale physical phenomena that are typically inaccessible to all-atom molecular dynamics simulations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Verification of numerical models for seismic fluid-structure interaction analysis of internal components in liquid-filled advanced reactors
Earthquake shaking of a liquid-filled advanced reactor induces fluid-structure interaction (FSI) between the reactor vessel (tank), its internal components, and the contained liquid. Seismic design, qualification, and risk assessment of such reactors must consider fluid-structure responses, their geometries and support conditions, and three-directional seismic inputs, all of which require numerical simulations. Numerical models used for analysis of safety-related nuclear equipment must be verified and validated. Here, this paper verifies numerical models of submerged components using analytical solutions. Seismic FSI analysis of the numerical models is performed using the Arbitrary Lagrangian-Eulerian (ALE) and Incompressible Computational Fluid Dynamics (ICFD) solvers in LS-DYNA. Prior analytical solutions are reworked in this paper, and calculation errors are identified and corrected. The solutions address frequencies of two concentric cylindrical pipes filled with liquid: the inner pipe is a submerged component, and the outer pipe contains the liquid. A unitless frequency coefficient is defined and presented for pipes of different materials, filled with different liquids, and with a range of dimensions for application to advanced reactors. The numerical models are verified here by comparing the lateral frequencies of submerged components with those calculated using the corrected analytical solutions. Recommendations for verification of numerical models of internal components in advanced reactors for seismic FSI analysis are provided. Although the unitless frequency coefficients and verification procedures are developed for application to advanced nuclear reactors, they are broadly applicable to FSI analysis of submerged components in liquid-filled vessels such as storage tanks, boilers, and steam generators.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Results of Use of Heat Flux Sensors on Liquid Hydrogen Tanks
ABSTRACT: Heat flux sensors were used to characterize the performance of insulation on the Structural Heat Intercept, Insulation, and Vibration Evaluation Rig (SHIIVER), a large-scale test article designed to simulate upper stage cryogenic propellant tank thermal performance in simulated space environments. Usually, the insulation heat loads are derived from calculations removing all other heat sources and attributing the residual heat load to the insulation system. Testing for SHIIVER included the tank being just insulated with spray-on-foam insulation as well as covering the domes with multilayer insulation while leaving the barrel section insulated with spray-on-foam. Heat flux sensors were located at multiple locations on both domes as well as on the barrel section of the tank. Results from the SHIIVER testing using the heat flux sensors are compared to other calculated heat inputs for both liquid nitrogen and liquid hydrogen testing as a function of tank fill level. Further investigation into the transient nature of the SHIIVER testing including the heat flux sensors provided insight into heat flow patterns that may not have been otherwise seen using temperature sensors and calculated insulation heat loads. While the demonstrated uncertainties in the absolute values in the heat flux sensors are high, the values and the trends match well with other calculation methods. The results of SHIIVER allow for the use of heat flux sensors for measurements of insulation performance and dynamic system thermal response for future applications.
Cryogenic Fluid Management↗
Chemical transformations and transport phenomena at interfaces
Abstract Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface‐sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air–liquid and solid–liquid interfaces. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science Software > Quantum Chemistry Software > Simulation Methods
Hao, Hongxia↗
High-pressure phase transitions and melt structure of Pb O 2 : An analog for silica
In situ x-ray diffraction measurements and inverse Monte Carlo simulations of pair distribution functions were used to study the structural response of PbO 2 under pressure and to characterize the local structure of liquid PbO 2 . Two phase transitions are observed upon room-temperature compression of crystalline PbO 2 up to ~65 GPa. Here, the starting mixture of rutile structured β– PbO 2 and orthorhombic α– PbO 2 undergoes a transition to a ZrO 2 -type orthorhombic phase with space group Pbca at ~21 GPa. Above 42 GPa, the Pbca phase transforms to a cotunnite-type phase with space group Pnam. In this paper, we also report short-range order in liquid PbO 2 , showing ~8–9-fold and 4–5-fold coordination around Pb and O atoms, respectively.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Diabatic forcing and intialization with assimilation of cloud water and rainwater in a forecast model
In this study, diabatic forcing, and liquid water assimilation techniques are tested in a semi-implicit hydrostatic regional forecast model containing explicit representations of grid-scale cloud water and rainwater. Diabatic forcing, in conjunction with diabatic contributions in the initialization, is found to help the forecast retain the diabatic signal found in the liquid water or heating rate data, consequently reducing the spinup time associated with grid-scale precipitation processes. Both observational Special Sensor Microwave/Imager (SSM/I) and model-generated data are used. A physical retrieval method incorporating SSM/I radiance data is utilized to estimate the 3D distribution of precipitating storms. In the retrieval method the relationship between precipitation distributions and upwelling microwave radiances is parameterized, based upon cloud ensemble-radiative model simulations. Regression formulae relating vertically integrated liquid and ice-phase precipitation amounts to latent heating rates are also derived from the cloud ensemble simulations. Thus, retrieved SSM/I precipitation structures can be used in conjunction with the regression-formulas to infer the 3D distribution of latent heating rates. These heating rates are used directly in the forecast model to help initiate Tropical Storm Emily (21 September 1987). The 14-h forecast of Emily's development yields atmospheric precipitation water contents that compare favorably with coincident SSM/I estimates.
Raymond, William H.↗
Dynamical Structure Factor of the Three-Dimensional Quantum Spin Liquid Candidate NaCaNi 2 F 7
We study the dynamical structure factor of the spin-1 pyrochlore material NaCaN 2 F 7 , which is well described by a weakly perturbed nearest-neighbour Heisenberg Hamiltonian, Our three approaches—molecular dynamics simulations, stochastic dynamical theory, and linear spin wave theory—reproduce remarkably well the momentum dependence of the experimental inelastic neutron scattering intensity as well as its energy dependence with the exception of the lowest energies. Here, we discuss two surprising aspects and their implications for quantum spin liquids in general: the complete lack of sharp quasiparticle excitations in momentum space and the success of the linear spin wave theory in a regime where it would be expected to fail for several reasons.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Understanding the mechanisms of anisotropic dissolution in metal oxides by applying radiolysis simulations to liquid-phase TEM
Iron-based redox-active minerals are ubiquitous in soils, sediments, and aquatic systems. Their dissolution is of great importance for microbial impacts on carbon cycling and the biogeochemistry of the lithosphere and hydrosphere. Despite its widespread significance and extensive prior study, the atomic-to-nanoscale mechanisms of dissolution remain poorly understood, particularly the interplay between acidic and reductive processes. Here, we use in situ liquid-phase-transmission electron microscopy (LP-TEM) and simulations of radiolysis to probe and control acidic versus reductive dissolution of akaganeite (β–FeOOH) nanorods. Informed by crystal structure and surface chemistry, the balance between acidic dissolution at rod tips and reductive dissolution at rod sides was systematically varied using pH buffers, background chloride anions, and electron beam dose. We find that buffers, such as bis-tris, effectively inhibited dissolution by consuming radiolytic acidic and reducing species such as superoxides and aqueous electrons. In contrast, chloride anions simultaneously suppressed dissolution at rod tips by stabilizing structural elements while promoting dissolution at rod sides through surface complexation. Dissolution behaviors were systematically varied by shifting the balance between acidic and reductive attacks. The findings show LP-TEM combined with simulations of radiolysis effects can provide a unique and versatile platform for quantitatively investigating dissolution mechanisms, with implications for understanding metal cycling in natural environments and the development of tailored nanomaterials.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Cyclodextrin-Derived Porous Liquids Enabled by In Situ Solvation Shell Formation
Porous liquids (PLs) represent a unique platform for molecular separations by combining permanent porosity with liquid-phase mobility. However, it remains a formidable challenge to construct and stabilize PLs with sub-5 Å pores using readily available porous host and liquid media. Here, we report the construction of cyclodextrin (CD)-derived PLs enabled by in situ solvation shell formation. The acid–base neutralization reaction between CD and an organic base was leveraged to generate a thin ionic solvation shell around the CD host, effectively liquefying CD and preventing its segregation in the liquid base medium while preserving accessible molecular-scale cavities. Spectroscopic analysis, neutron scattering, density functional theory calculations, and molecular dynamics simulations collectively confirm the structural evolution and existence of abundant internal porosity in PLs. The unique architectures of CD-derived PLs enable highly selective encapsulation of fluorinated alkanes and significantly enhanced uptake of inert gases. This facile and generalizable strategy enables construction of high-quality PLs with engineered ultramicroporosity to facilitate molecular separations.
Cavities↗
The structure of liquid carbon elucidated by in situ X-ray diffraction
Carbon has a central role in biology and organic chemistry, and its solid allotropes provide the basis of much of our modern technology. However, the liquid form of carbon remains nearly uncharted, and the structure of liquid carbon and most of its physical properties are essentially unknown. But liquid carbon is relevant for modelling planetary interiors and the atmospheres of white dwarfs, as an intermediate state for the synthesis of advanced carbon materials, inertial confinement fusion implosions, hypervelocity impact events on carbon materials and our general understanding of structured fluids at extreme conditions. Here we present a precise structure measurement of liquid carbon at pressures of around 1 million atmospheres obtained by in situ X-ray diffraction at an X-ray free-electron laser. Our results show a complex fluid with transient bonding and approximately four nearest neighbours on average, in agreement with quantum molecular dynamics simulations. The obtained data substantiate the understanding of the liquid state of one of the most abundant elements in the universe and can test models of the melting line. The demonstrated experimental abilities open the path to performing similar studies of the structure of liquids composed of light elements at extreme conditions.
74 ATOMIC AND MOLECULAR PHYSICS↗
Composite Load Spectra for Select Space Propulsion Structural Components
Generic load models are described with multiple levels of progressive sophistication to simulate the composite (combined) load spectra (CLS) that are induced in space propulsion system components, representative of Space Shuttle Main Engines (SSME), such as transfer ducts, turbine blades and liquid oxygen (LOX) posts. These generic (coupled) models combine the deterministic models for composite load dynamic, acoustic, high-pressure and high rotational speed, etc., load simulation using statistically varying coefficients. These coefficients are then determined using advanced probabilistic simulation methods with and without strategically selected experimental data. The entire simulation process is included in a CLS computer code. Applications of the computer code to various components in conjunction with the PSAM (Probabilistic Structural Analysis Method) to perform probabilistic load evaluation and life prediction evaluations are also described to illustrate the effectiveness of the coupled model approach.
Ho, Hing W.↗
3D Phase-Field Simulations of Pattern Formation During Freeze Casting
We present the results of a combined experimental and phase-field modeling study of pattern formation during freeze casting. Those studies use unidirectional freezing of simple binary liquid mixtures of water and sugars (sucrose and trehalose) in a temperature gradient, which suffice to produce hierarchical templated structures similar to those observed in more complex multi-component freeze-cast systems including lamellae, undulated ridges, and more exotic “jellyfish-like” substructures. Multiscale 3D phase-field simulations reproduce remarkably well those structures quantitatively and identify key properties of the ice-water interface that control their formation. They further reveal that lamellae form as a result of a novel symmetry-breaking secondary instability of partially faceted cellular structures and pinpoint additional secondary instability mechanisms giving rise to smaller-scale substructures.
Kaihua Ji↗
3D Phase-Field Simulations of Pattern Formation During Freeze Casting
We present the results of a combined experimental and phase-field modeling study of pattern formation during freeze casting. Those studies use unidirectional freezing of simple binary liquid mixtures of water and sugars (sucrose and trehalose) in a temperature gradient, which suffice to produce hierarchical templated structures similar to those observed in more complex multi-component freeze-cast systems including lamellae, undulated ridges, and more exotic “jellyfish-like” substructures. Multiscale 3D phase-field simulations reproduce remarkably well those structures quantitatively and identify key properties of the ice-water interface that control their formation. They further reveal that lamellae form as a result of a novel symmetry-breaking secondary instability of partially faceted cellular structures and pinpoint additional secondary instability mechanisms giving rise to smaller-scale substructures.
Kaihua Ji↗
Numerical study on mixing of sprayed liquid in an LNG storage tank
This paper presents a numerical method to simulate the mixing of heavier LNG sprayed on lighter layer. Numerical results for evolutions of flow field and density field are obtained in a rectangular computational domain which includes the vicinity of the liquid surface. At the surface boundary, uniform distributions of the fluid velocity and the density are assumed. Detail structure of flow caused by impingements of liquid drops are neglected. But, to trigger a realistic motion, a series of random numbers is employed. It is used as an initial distribution of the density near the surface. This method successfully gives a realistic simulation of the mixing process. Numerical results for mixing velocity shows good agreement with experimental data.
Uchida, Hiroyuki↗
Entropy-Driven Porous Liquids Allowing Gas Solubility in Solvent-Filled Imine-Based Porous Organic Cages
Porous liquids offer a promising platform for gas separation by combining fluid processability with intrinsic molecular porosity. Traditional Type II porous liquids are formed by dissolving porous molecular cages in size-excluded solvents, limiting solvent options and practical applications. In this work, we introduce a novel method of creating Type II porous liquids using common small solvents, where intrinsic porosity is achieved at elevated pressures due to the selective displacement of solvent molecules by gas molecules within the cage structures. Using molecular simulations, we investigate the behavior of CO 2 in solutions of the imine-based porous organic cage CC13 dissolved in small molecular solvents such as chloroform and 1,2-dimethoxyethane (DME). Grand canonical Monte Carlo simulations of solid-state CC13 reveal that selectivity reversal, where smaller CO 2 molecules displace larger solvent molecules inside the cage, is achievable at sufficiently high pressures. Temperature quench molecular dynamics simulations confirm that while CO 2 displacement within chloroform-filled cages is limited, DME enables entropy-driven cage CO 2 occupancy at pressures as low as ∼23 bar, setting up the foundation of an alternative way of forming Type II porous liquids.
adsorption↗
Tuning conformational structures of imidazolium ionenes with 1-ethyl-3-methylimidazolium ionic liquid solvents
In this report the structures and conformations of imidazolium ionenes solvated in 1-ethyl-3-methylimidazolium ionic liquids (ILs) ([C 2 mim + ][X - ]) are investigated using molecular dynamics simulations. Four different ionenes poly(decylimidazolium) (PD 10 ), poly(tetraethyleneglycolimidazolium) (PE 10 ), alternating copolymer (P(ED) 5 ), and a block copolymer PE 5 D 5 are immersed in [C 2 mim + ][X - ], where [X - ] = thiocyanate [SCN - ], tetrafluoroborate [BF 4 - ], and trifluoromethanesulfonate [TfO - ]. The radius of gyration indicates that the ionene chains are more extended when immersed in [TfO - ] compared to [BF 4 - ] and [SCN - ], while the solvent accessible surface area shows that PE 10 is the most contracted ionene among all systems. The electrostatic interactions between the ionenes and the ILs are very consistent with the inherent electrostatic characteristics of the different anions, which can be quantified using the Ionic Polarity Index (IPI). The ionene configurations and dynamics strongly depend on the backbone functionality and architecture of the chain, due to the balance between the inter- and intra-molecular interactions in these systems.
42 ENGINEERING↗
Aiding in the Efforts of Bioregenerative Life Support for the Future Residents of Mars and Long-Duration Space Flights Plant Growth in Amended Martian Regolith Simulant
Currently, the goal of plant growth research at KSC (Kennedy Space Center) is to provide a sustainable source of healthy food on long-duration space flights so astronauts and future residents of Mars can get the nutrition they need and produce food, recycle the atmosphere, and aid in recycling water. The sustainable production of food will aid in the efforts of closed life support. Plants have a vital application for bioregenerative life support as demands for food and oxygen can be provided through photosynthesis, while the carbon dioxide from human respiration is removed. In order for a growing medium to provide for plant growth, it needs to provide support, oxygen, ions, and liquid to the plant. This summer research determines how amended Martian regolith simulant acts as a growing medium for plants through looking at the structural properties of each amendment. Mars is covered with regolith which is crushed volcanic rock that is composed of a high amount of perchlorate salts. The composition of Martian soil is such that it is roughly basaltic and consists of sulfur, nitrates, and oxychlorine species. Martian regolith simulants have been generated to further analyze plant growth and aim to replicate features of the reference sample. The JSC (Johnson Space Center) Mars-1A regolith simulant resembles Martian regolith at the Viking I landing site. The objectives of the research this summer at Kennedy Space Center are to devise a plant growth in amended JSC Mars-1A Martian regolith simulant and perform crop studies to assess the performance of full duration crop growth in amended Martian regolith simulant. This research will provide a deeper understanding of how the combination of soil amendments to Martian regolith has a synergistic effect on improving crop production The plant growth experiment will be completed with three treatments each containing inorganic and organic soil amendments.
Onsay, Daphne↗