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NASA NTRS1989

NASA's CFD Validation Program

With computational fluid dynamics (CFD) becoming a productive research and design tool, the requirement to validate CFD codes has grown significantly. NASA had emphasized CFD validation activities since 1986 when a separate work element was formed to fund experimental activities related to validation. NASA's CFD and CFD validation programs are closely coordinated to ensure that experimental data bases are available as soon as possible for validating codes. In response to industry and academic requirements, four levels of experimental research have been defined as part of CFD validation with NASA's Aeronautics Advisory Committee (AAC) support although only the fourth level actually has the detailed information necessary for validating codes. Critical flow physics especially turbulence modeling are key to improved CFD codes. NASA has focused additional resources on transition and turbulence physics to meet these requirements. With improved turbulence models, CFD codes will be more accurate, robust, and efficient. However, with the level of detailed information available from CFD codes, highly accurate and detailed experiments are required to capture the critical information for validating codes. Advanced instrumentation especially non-intrusive instrumentation is required to acquire this information in validation experiments. The CFD validation program is being coordinated and managed to address these critical activities. A list of experiments which are currently being supported at least partially are included.

Satran, Dale R.↗

NASA NTRS2011

Validating LES for Jet Aeroacoustics

Engineers charged with making jet aircraft quieter have long dreamed of being able to see exactly how turbulent eddies produce sound and this dream is now coming true with the advent of large eddy simulation (LES). Two obvious challenges remain: validating the LES codes at the resolution required to see the fluid-acoustic coupling, and the interpretation of the massive datasets that are produced. This paper addresses the former, the use of advanced experimental techniques such as particle image velocimetry (PIV) and Raman and Rayleigh scattering, to validate the computer codes and procedures used to create LES solutions. This paper argues that the issue of accuracy of the experimental measurements be addressed by cross-facility and cross-disciplinary examination of modern datasets along with increased reporting of internal quality checks in PIV analysis. Further, it argues that the appropriate validation metrics for aeroacoustic applications are increasingly complicated statistics that have been shown in aeroacoustic theory to be critical to flow-generated sound, such as two-point space-time velocity correlations. A brief review of data sources available is presented along with examples illustrating cross-facility and internal quality checks required of the data before it should be accepted for validation of LES.

Bridges, James↗

NASA NTRS2015

Differential Draining of Parallel-Fed Propellant Tanks in Morpheus and Apollo Flight

Parallel-fed propellant tanks are an advantageous configuration for many spacecraft. Parallel-fed tanks allow the center of gravity (cg) to be maintained over the engine(s), as opposed to serial-fed propellant tanks which result in a cg shift as propellants are drained from tank one tank first opposite another. Parallel-fed tanks also allow for tank isolation if that is needed. Parallel tanks and feed systems have been used in several past vehicles including the Apollo Lunar Module. The design of the feedsystem connecting the parallel tank is critical to maintain balance in the propellant tanks. The design must account for and minimize the effect of manufacturing variations that could cause delta-p or mass flowrate differences, which would lead to propellant imbalance. Other sources of differential draining will be discussed. Fortunately, physics provides some self-correcting behaviors that tend to equalize any initial imbalance. The question concerning whether or not active control of propellant in each tank is required or can be avoided or not is also important to answer. In order to provide data on parallel-fed tanks and differential draining in flight for cryogenic propellants (as well as any other fluid), a vertical test bed (flying lander) for terrestrial use was employed. The Morpheus vertical test bed is a parallel-fed propellant tank system that uses passive design to keep the propellant tanks balanced. The system is operated in blow down. The Morpheus vehicle was instrumented with a capacitance level sensor in each propellant tank in order to measure the draining of propellants in over 34 tethered and 12 free flights. Morpheus did experience an approximately 20 lb/m imbalance in one pair of tanks. The cause of this imbalance will be discussed. This paper discusses the analysis, design, flight simulation vehicle dynamic modeling, and flight test of the Morpheus parallel-fed propellant. The Apollo LEM data is also examined in this summary report of the flight data.

Hurlbert, Eric↗

DOE OSTI2020

Application of an Embedded Fracture and Borehole Modeling Approach to the Understanding of EGS Collab Experiment 1

EGS Collab is a series of meso-scale experiments and associated numerical simulation activities being funded by the United States Department of Energy, Geothermal Technologies Office (GTO) to investigate enhanced geothermal system processes under in-situ stress and slightly elevated temperature conditions. This project is designed to provide scientists and engineers with immediate access to impermeable rock at scales larger than possible in the laboratory, but generally smaller than those for commercial production. Immediate access to rock is provided via the existing drifts of the former Homestake Gold Mine, now operated as the Sanford Underground Research Facility in Lead, South Dakota. The objectives of the EGS Collab project are to develop well controlled fracture networks between injector and producer boreholes using normal and shear stimulation for permeability enhancement. The first experimental site was located off the West Access drift on the 4850 Level (4850 feet below ground surface) in phyllite of the Precambrian Poorman formation, and involved the creation of a fracture network comprising a combination of hydraulic and natural fractures. A second experimental site is now being considered near the battery alcove on the 4100 Level in amphibolite and rhyolite of the Yates Unit. Data generated during these experiments will be compared against predictions of a suite of computer codes specifically designed to solve problems involving coupled thermal, hydrological, geomechanical, and geochemical processes. Comparisons between experimental and numerical simulation results will provide code developers with direction for improvements and verification of process models, build confidence in the suite of available numerical tools, and ultimately identify critical future development needs for the geothermal modeling community. Moreover, conducting thorough comparisons of models, modelling approaches, measurement approaches and measured data, via the EGS Collab project, will serve to identify techniques that are most likely to succeed at the Frontier Observatory for Research in Geothermal Energy (FORGE), the GTO’s flagship EGS research effort. Experiment 1 has comprised a series of successful tests, including a long-term chilled-water circulation test, but the testbed has two atypical EGS elements. Active ventilation in the adjacent drift over a 50-year period cooled the testbed rock mass and hydraulic fracturing intersected monitoring boreholes making them conduits for fluid flow. Numerical simulations executed in support of the design of the EGS Collab Experiment 1, computed a radial temperature distribution and stress gradient orthogonal to the drift axis, resulting in the forecast of an oblong hydraulic fracture geometry, extended in the direction of the drift from the stimulation borehole. This paper describes the numerical simulation of long-term chilled-water circulation test with an embedded fracture and borehole modeling approach. The principal objective of the simulation work is show agreement between experimental observations in terms of production fluid temperatures, monitoring borehole temperatures, injection and production pressures, and tracer recoveries using a single conceptual model for the fracture network, using characterization and monitoring data generally available for EGS. A secondary objective is to improve the numerical simulation result comparisons with additional data available from the broader monitoring equipment within the testbed versus deeper, hotter, and more remote EGS. One complicating factor for comparisons between the numerical simulation results and experimental observations, is the Joule-Thomson heating associated with large pressure drops across the fracture network.

numerical simulation, embedded fractures and boreh↗

NASA NTRS1998

Hydrodynamic Analyses and Evaluation of New Fluid Film Bearing Concepts

Over the past several years, numerical and experimental investigations have been performed on a waved journal bearing. The research work was undertaken by Dr. Florin Dimofte, a Senior Research Associate in the Mechanical Engineering Department at the University of Toledo. Dr. Theo Keith, Distinguished University Professor in the Mechanical Engineering Department was the Technical Coordinator of the project. The wave journal bearing is a bearing with a slight but precise variation in its circular profile such that a waved profile is circumscribed on the inner bearing diameter. The profile has a wave amplitude that is equal to a fraction of the bearing clearance. Prior to this period of research on the wave bearing, computer codes were written and an experimental facility was established. During this period of research considerable effort was directed towards the study of the bearing's stability. The previously developed computer codes and the experimental facility were of critical importance in performing this stability research. A collection of papers and reports were written to describe the results of this work. The attached captures that effort and represents the research output during the grant period.

Keith, Theo G., Jr.↗

DOE OSTI2025

Understanding latent timescales in neural ordinary differential equation models of advection-dominated dynamical systems

The neural ordinary differential equation (ODE) framework has shown considerable promise in recent years in developing highly accelerated surrogate models for complex physical systems characterized by partial differential equations (PDEs). For PDE-based systems, state-of-the-art neural ODE strategies leverage a two-step procedure to achieve this acceleration: a nonlinear dimensionality reduction step provided by an autoencoder, and a time integration step provided by a neural-network based model for the resultant latent space dynamics (the neural ODE). This work explores the applicability of such autoencoder-based neural ODE strategies for PDEs in which advection terms play a critical role. More specifically, alongside predictive demonstrations, physical insight into the sources of model acceleration (i.e., how the neural ODE achieves its acceleration) is the scope of the current study. Such investigations are performed by quantifying the effects of both autoencoder and neural ODE components on latent system time-scales using eigenvalue analysis of dynamical system Jacobians. To this end, the sensitivity of various critical training parameters – de-coupled versus end-to-end training, latent space dimensionality, and the role of training trajectory length, for example – to both model accuracy and the discovered latent system timescales is quantified. Furthermore, this work specifically uncovers the key role played by the training trajectory length (the number of rollout steps in the loss function during training) on the latent system timescales: larger trajectory lengths correlate with an increase in limiting neural ODE time-scales, and optimal neural ODEs are found to recover the largest time-scales of the full-order (ground-truth) system. Demonstrations are performed across fundamentally different unsteady fluid dynamics configurations influenced by advection: (1) the Kuramoto–Sivashinsky equations (2) Hydrogen-Air channel detonations (the compressible reacting Navier–Stokes equations with detailed chemistry), and (3) 2D Atmospheric flow.

Advection-dominated dynamical systems↗

NASA NTRS1987

Plasma transport in the auroral return current region

The classical and anomalous transport properties of a multifluid plasma consisting of H(+), O(+), and electron populations in the presence of auroral field-aligned return currents are investigated, using a multimoment fluid model with anomalous transport coefficients. The macroscopic effects of the electrostatic ion cyclotron (EIC) instability and of an EIC-related anomalous resistivity mechanism which heats the electrons are included in the present version of the model. The responses of the outflowing polar wind plasma to the application of current, with and without instabilities, are exhibited. The simulations show that the electron drift velocity corresponding to a return current of 0.65 micro-A/sq m is above the threshold for EIC waves. Downward electron heat flow competes with upward convection and adiabatic effects to determine the direction of the electron temperature anisotropy. Resistive electron heating lowers the critical drift velocity for marginal EIC stability and leads to enhanced ion heating.

Ganguli, Supriya B.↗

NASA NTRS1996

Three-Dimensional Simulations of Marangoni-Benard Convection in Small Containers by the Least-Squares Finite Element Method

This paper reports a numerical study of the Marangoni-Benard (MB) convection in a planar fluid layer. The least-squares finite element method (LSFEM) is employed to solve the three-dimensional Stokes equations and the energy equation. First, the governing equations are reduced to be first-order by introducing variables such as vorticity and heat fluxes. The resultant first-order system is then cast into a div-curl-grad formulation, and its ellipticity and permissible boundary conditions are readily proved. This numerical approach provides an equal-order discretization for velocity, pressure, vorticity, temperature, and heat conduction fluxes, and therefore can provide high fidelity solutions for the complex flow physics of the MB convection. Numerical results reported include the critical Marangoni numbers (M(sub ac)) for the onset of the convection in containers with various aspect ratios, and the planforms of supercritical MB flows. The numerical solutions compared favorably with the experimental results reported by Koschmieder et al..

Yu, Sheng-Tao↗

NASA NTRS2011

Preliminary Results of the Effect of Microgravity on Seated Height

The new vehicle for future space travel to the International Space Station (ISS) and beyond will be highly dependent on the seat layout. A primary concern with the seat layout design of the new vehicle is the amount of seated height growth that occurs in space; this could cause a major accommodation issue. The design of the seats, seat layout, suit fit, and crew accommodation are all critically affected due to the increase in height that occurs in microgravity. The increase in height due to spinal elongation caused by the absence of gravity could lead to inadequate clearances that would have implications for the ability of crewmembers to return safely or to conduct nominal operations during the mission. This study was designed to reduce the risk of inadequate design of the vehicle, environment, tools, equipment, etc. (SHFE risk 2.3.1.1) and safely return crewmembers to earth from low-earth orbit travel, ISS, and beyond. In order to safely return the crewmembers, the design requirements must anticipate microgravity growth, elongation of the spine, bone and muscle loss, fluid shifts, etc. Thus, this study is to determine the amount of torso growth (spinal elongation) for a seated posture during Shuttle and ISS missions. Crewmembers seated heights were collected before, during, and after spaceflight to quantify the amount of growth that occurred as a result of microgravity. The changes in seated height will provide the designers with a design requirement which allows for change in spinal growth for a seated posture. Preliminary results have shown that , during flight, seated height increases by a range of approximately 2-6 percent compared to pre-launch seated height.

Rajulu, Sudhakar↗

NASA NTRS1996

Critical Velocities in Open Capillary Flow

This paper describes the proposed research program on open capillary flow and the preliminary work performed theoretically and in drop tower experiments. The work focuses on the fundamental physical understanding of the flow through capillary bound geometries, where the circumference of the cross section of the flow path contains free surfaces. Examples for such a flow configuration are capillary vanes in surface tension tanks, flow along edges and corners and flow through liquid bridges. The geometries may be classified by their cross section areas, wetted circumferences and the radii of curvature of the free surfaces. In the streaming float zone the flow path is bound by a free surface only. The ribbon vane is a model for vane types used in surface tension tanks, where a structure in proximity to the tank wall forms a capillary gap. A groove is used in heat pipes for the transportation of the condensed working fluid to the heat source and a wedge may occur in a spaceborne experiment where fluid has to be transported by the means of surface tension. The research objectives are the determination of the maximum volume flux, the observation of the free surfaces and the liquid flow inside the flow path as well as the evaluation of the limiting capillary wave speed. The restriction of the maximum volume flux is due to convective forces (flow velocity exceeding the capillary wave speed) and/or viscous forces, i.e. the viscous head loss along the flow path must be compensated by the capillary pressure due to the curved free surface. Exceeding the maximum volume flux leads to the choking of the flow path, thus the free surface collapses and.gas ingestion occurs at the outlet. The means are ground-based experimental work with plateau tanks and in a drop tower, a sounding rocket flight, and theoretical analysis with integral balances as well as full three dimensional CFD solutions for flow with free surfaces.

Dreyer, Michael↗

DOE OSTI2025

Predicting multi-nodal in-nozzle particle interactions in high-viscosity fluid mediums for acoustophoretic direct-ink writing of line-patterned composites

Patterned functional materials offer improved properties (electrical, thermal, etc.) over their bulk counterparts in many applications, including energy storage, flexible electronics, and sensors. However, manufacturing approaches for patterning materials over large areas with features on the order of hundreds of microns or less are limited. Acoustophoresis, which uses acoustic forces to control particle arrangement in a fluid medium, is a pathway to address this challenge. This process is dependent on particle and fluid properties and enables patterning of a broad range of materials. Herein, a model with experimental validation is presented to demonstrate that acoustophoresis can be combined with direct-ink writing (DIW) to fabricate line patterns over large cm-scale areas. An in-nozzle particle interaction model was developed to investigate the impact of processing conditions on multi-nodal acoustophoretic DIW. The model predicts patterned line widths within a factor of two relative to experimental results for a high viscosity case study. Here, the model was used to investigate the impact of frequency, particle loading, particle radius, and acoustic pressure on line width and patterning time, providing critical feedback regarding the processing conditions suitable for a target application. Model results illustrate that frequency has the greatest impact on line patterns: increasing from 1 to 3 MHz resulted in a greater than 65% reduction in line width and a greater than 85% reduction in patterning time. Additionally, experiments were conducted with an alumina-epoxy ink and a ~21 cm 2 area pattern was rastered in ~5.5 minutes, demonstrating a path towards large-area line-patterned composite fabrication.

25 ENERGY STORAGE↗

NASA NTRS1981

Pumping power considerations in the designs of NASA-Redox flow cells

Pressure drop data for six different cell geometries of various flow port, manifold, and cavity dimensions are presented. The redox/energy/storage system uses two fully soluble redox couples as anode and cathode fluids. Both fluids are pumped through a redox cell, or stack of cells, where the electrochemical reactions take place at porous carbon felt electrodes. Pressure drop losses are therefore associated with this system due to the continuous flow of reactant solutions. The exact pressure drop within a redox flow cell is directly dependent on the flow rate as well as the various cell dimensions. Pumping power requirements for a specific set of cell operating conditions are found for various cell geometries once the flow rate and pressure drop are determined. These pumping power requirements contribute to the overall system parasitic energy losses which must be minimized, the choice of cell geometry becomes critical.

Hoberecht, M. A.↗

NASA NTRS1999

Stress Analysis and Permeability Testing of Cryogenic Composite Feed Line

For the next generation Single-Stage-To-Orbit (SSTO) Reusable Launch Vehicle (RLV), the use of advanced composite materials is highly desirable and critical to the success of the mission. NASA Marshall Space Flight Center (MSFC) has been working with the aerospace industry for many years to develop and demonstrate the cryogenic composite propellant tanks and feed lines technologies. A 50.8-mm diameter composite feed line for the Clipper Graham (DCY.A) was developed and tested. The purpose of the program is to demonstrate the LH2 permeability, composite to composite and metal joints, as well as composite flange interface of the composite feed line. Stress analysis and permeability testing have been performed on this article. Recently, a larger composite feed line design is being investigated and developed at MSFC for potential use in future RLV. The diameter of the feed line is 203 mm and the overall length is approximately 2.2 meters. This one piece unlined feed line consists of three straight tubular sections joined by two 90 degree elbows. The material chosen is IM7/977-3 prepreg fabric. The lay-up pattern is [0/90, plus or minus 45]s and is built up to 18 plies to the flanges at both ends. A preliminary stress analysis has been conducted to identify potential critical stresses and to develop the finite element analysis (FEA) capability of composite feed lines. As expected, the critical stresses occurred at the rims of some flange holes and the onset of the tapered tubular sections. Further analysis is required to determine the loads, flange deflection, vibration, and combined maximum loads. Two permeability-testing apparatuses were also designed for both flat panel specimens and curved feed line sections after impact damage. A larger permeant gas exposed area is required to accurately determine the effect of impact damage on the permeability of the feed line materials. The flat panel tester was fabricated and assembled. Three test coupons were made of graphite/epoxy plain weave prepreg and unidirectional prepreg. The flow rate was calculated by measuring the change of manometer fluid height per unit time. The permeability of the coupons is then calculated according to Darcy's Law. The pressure increase due to the head rise in the manometer was not considered for the initial estimation. The result of the unidirectional composite coupon agreed with that obtained from the DC-XA feed line testing of a similar material. Further improvement on the design may be required to improve the accuracy and efficiency of permeability testing.

Chu, Tsuchin Philip↗

NASA NTRS1997

Efficient Multidisciplinary Analysis Procedure Using Multi-Level Parallelization Approach

Multidisciplinary applications are suitable for parallel computing environment by adopting the domain decomposition method. Immediately, a multidisciplinary application can be parallelized by solving each discipline separately. In order to perform coupled multidisciplinary analysis, coupling of each discipline can be accomplished by exchanging boundary data at the interfaces. This is regarded as discipline-level parallelization. Next level could be a "coarse-grain" parallelization of each discipline, which mainly depends on the physical geometry and nature of each discipline. For example, it is almost impossible for structured-grid based computational fluid dynamics codes to do flow analysis of an aircraft by using a single grid because of the complexity of its configuration. Thus, multi-block grid is commonly used to describe the details of complex geometry. Similarly, in structural analysis, the structure is frequently subdivided into substructures. Thus, the computation of each subdomain can be easily parallelized since each subdomain is solved separately independent of other domains. The parallelization is accomplished by solving each subdomain separately on a separate processor and exchanging the boundary conditions at domain interfaces periodically. However, the physical decomposition of the domain introduces explicit boundary conditions at the domain interfaces. This is not desirable for critical areas such as those containing shock waves or flow separations. Thus, a "fine-grain" parallelization is introduced to overcome this problem. The "fine-grain" parallelization is one that solves exactly the same system of equations of a subdomain by using more than one processors without introducing any explicit boundary conditions. An efficient multidisciplinary analysis procedure can be accomplished by successfully combining the above multi-level parallelism. A multidisciplinary analysis code, ENSAERO developed at NASA Ames Research Center is used in this study to implement the proposed approach. The communication data structure required for the proposed approach will be studied in detail. This work will demonstrate the feasibility of using multi-level parallelization approach in multidisciplinary analysis applications.

Byun, Chansup↗

NASA NTRS2009

Overview of the Turbine Based Combined Cycle Discipline

The NASA Fundamental Aeronautics Hypersonics project is focused on technologies for combined cycle, airbreathing propulsions systems to enable reusable launch systems for access to space. Turbine Based Combined Cycle (TBCC) propulsion systems offer specific impulse (Isp) improvements over rocket-based propulsion systems in the subsonic takeoff and return mission segments and offer improved safety. The potential to realize more aircraft-like operations with expanded launch site capability and reduced system maintenance are additional benefits. The most critical TBCC enabling technologies as identified in the National Aeronautics Institute (NAI) study were: 1) mode transition from the low speed propulsion system to the high speed propulsion system, 2) high Mach turbine engine development, 3) transonic aero-propulsion performance, 4) low-Mach-number dual-mode scramjet operation, 5) innovative 3-D flowpath concepts and 6) innovative turbine based combined cycle integration. To address several of these key TBCC challenges, NASA s Hypersonics project (TBCC Discipline) initiated an experimental mode transition task that includes an analytic research endeavor to assess the state-of-the-art of propulsion system performance and design codes. This initiative includes inlet fluid and turbine performance codes and engineering-level algorithms. This effort has been focused on the Combined Cycle Engine Large-Scale Inlet Mode Transition Experiment (CCE LIMX) which is a fully integrated TBCC propulsion system with flow path sizing consistent with previous NASA and DoD proposed Hypersonic experimental flight test plans. This experiment is being tested in the NASA-GRC 10 x 10 Supersonic Wind Tunnel (SWT) Facility. The goal of this activity is to address key hypersonic combined-cycle-engine issues: (1) dual integrated inlet operability and performance issues unstart constraints, distortion constraints, bleed requirements, controls, and operability margins, (2) mode-transition constraints imposed by the turbine and the ramjet/scramjet flow paths (imposed variable geometry requirements), (3) turbine engine transients (and associated time scales) during transition, (4) high-altitude turbine engine re-light, and (5) the operating constraints of a Mach 3-7 combustor (specific to the TBCC). The model will be tested in several test phases to develop a unique TBCC database to assess and validate design and analysis tools and address operability, integration, and interaction issues for this class of advanced propulsion systems. The test article and all support equipment is complete and available at the facility. The test article installation and facility build-up in preparation for the inlet performance and operability characterization is near completion and testing is planned to commence in FY11.

Thomas, Scott R.↗

NASA NTRS2014

CFD Vision 2030 Study: A Path to Revolutionary Computational Aerosciences

This report documents the results of a study to address the long range, strategic planning required by NASA's Revolutionary Computational Aerosciences (RCA) program in the area of computational fluid dynamics (CFD), including future software and hardware requirements for High Performance Computing (HPC). Specifically, the "Vision 2030" CFD study is to provide a knowledge-based forecast of the future computational capabilities required for turbulent, transitional, and reacting flow simulations across a broad Mach number regime, and to lay the foundation for the development of a future framework and/or environment where physics-based, accurate predictions of complex turbulent flows, including flow separation, can be accomplished routinely and efficiently in cooperation with other physics-based simulations to enable multi-physics analysis and design. Specific technical requirements from the aerospace industrial and scientific communities were obtained to determine critical capability gaps, anticipated technical challenges, and impediments to achieving the target CFD capability in 2030. A preliminary development plan and roadmap were created to help focus investments in technology development to help achieve the CFD vision in 2030.

Jeffrey P Slotnick↗

NASA NTRSDate not supplied

Responses of Microbes to Modeled Space Radiation

The built environment of spaceships is host to a microbial community that affects crew and craft alike. While the static composition of this community has been characterized and its temporal dynamics examined, the mechanisms controlling its make-up and evolutionary trajectory are not understood. Systematic analyses of microbial diversity show consistent patterns in community composition and function. Understanding these patterns' ecological origins remains a significant challenge, as it requires connecting processes at varying temporal and spatial scales. However, it is clear that the state and trajectories of microbial communities are in-part determined by their physical environment. In this regard, the spaceflight environment includes numerous interacting factors that differentiate it from Earth environments, including an altered atmospheric composition, reduced gravity (and thus altered fluid dynamics), and increased ionizing radiation. These factors impart selective pressures on microbial communities that affect their evolutionary trajectories and thus the risks and benefits these communities represent to crew and craft. The radiation environment of space leads to chronic exposure to low doses and is difficult to mimic on Earth. Thus, little is known about how microbial communities in spacecraft will respond and evolve. Therefore, given the limitations of existing studies, we aim to empirically determine how exposure to low doses of ionizing radiation for thousands of cell divisions affects rates of mutation accumulation in bacteria and the trajectory of their evolution. In this way, we will provide a critical set of data for designing safe and robust space missions. Here we discuss our progress towards this aim, including the construction of exposure facilities, our culturing and analysis approach, and preliminary data.

radiation↗

DOE OSTI2020

Confining Liquids inside Carbon Nanotubes: Accelerated Molecular Dynamics with Spliced, Soft-Core Potentials and Simulated Annealing

Understanding emergent phenomena of fluids under physical confinement requires the development of advanced tools for rapid and accurate simulation of their physiochemical properties. Simulating liquid molecules commensurate in size with the nanoscale enclosures that confine them is a key challenge. In this work, we demonstrate an accelerated molecular dynamics simulation technique that combines soft-core potentials (SCP) and simulated annealing (SA) to analyze confined liquids. This integrated SCP/SA method relies on a new spliced soft-core potential (SSCP), which enables tunable accuracy with respect to the target hard-core potential (HCP). SCP/SA enables the packing of enclosures with bulk material in a controlled, thermodynamically consistent manner. The enhanced SSCP accuracy is a critical feature of SCP/SA, enabling a smooth transition between the SCP and the HCP at a desired SCP hardness. We applied SCP/SA to the problem of filling a carbon nanotube (CNT) in periodic boundary conditions with a popular ionic liquid (IL), 1- butyl-3-methylimidazolium hexafluorophosphate $[\text{BMIM}^+][\text{PF}^–_6]$. We performed a series of triplicate simulations on systems with varying CNT diameter and charge to demonstrate SCP/SA’s versatility. Beyond this IL/CNT system, the SCP/SA simulation framework has a broad range of potential applications, not limited to nanoscale enclosures and interfaces, including both solid-state and biological systems.

36 MATERIALS SCIENCE↗