Results for “MOLECULAR DYNAMICS METHOD” — Page 11

NASA NTRS2011

VESGEN Mapping of Bioactive Protection against Intestinal Inflammation: Application to Human Spaceflight and ISS Experiments

Challenges to successful space exploration and colonization include adverse physiological reactions to micro gravity and space radiation factors. Constant remodeling of the microvasculature is critical for tissue preservation, wound healing, and recovery after ischemia. Regulation of the vascular system in the intestine is particularly important to enable nutrient absorption while maintaining barrier function and mucosal defense against micro biota. Although tremendous progress has been made in understanding the molecular circuits regulating neovascularization, our knowledge of the adaptations of the vascular system to environmental challenges in the intestine remains incomplete. This is in part because of the lack of methods to observe and quantify the complex processes associated with vascular responses in vivo. Developed by GRC as a mature beta version, pre-release research software, VESsel GENeration Analysis (VESGEN) maps and quantifies the fractal-based complexity of vascular branching for novel insights into the cytokine, transgenic and therapeutic regulation of angiogenesis, lymphangiogenesis and microvascular remodeling. Here we demonstrate that VESGEN can be used to characterize the dynamic vascular responses to acute intestinal inflammation and mucosal recovery from in vivo confocal microscopic 3D image series. We induced transient intestinal inflammation in mice by DSS treatment and investigated whether the ability of the pro biotic yeast Saccharomyces boulardii (Sb) to protect against intestinal inflammation was due to regulation of vascular remodeling. A primary characteristic of inflammation is excessive neovascularization (angiogenesis) resulting in fragile vessels prone to bleeding. Morphological parameters for triplicate specimens revealed that Sb treatment greatly reduced the inflammatory response of vascular networks by an average of 78%. This resulted from Sb inhibition of vascular endothelial growth factor receptor signaling, a major angiogenesis signaling pathway. It needs to be determined whether pro biotic yeast represents a promising approach to GI protection in space. GRC performed only the VESGEN post-testing analysis.

Parsons-Wingerter, P. A.↗

NASA NTRS2013

UltraSail CubeSat Solar Sail Flight Experiment

UltraSail is a next-generation, highrisk, high-payoff sail system for the launch, deployment, stabilization, and control of very large (km2 class) solar sails enabling high payload mass fractions for interplanetary and deep space spacecraft. UltraSail is a non-traditional approach to propulsion technology achieved by combining propulsion and control systems developed for formation- flying microsatellites with an innovative solar sail architecture to achieve controllable sail areas approaching 1 km2, sail subsystem area densities approaching 1 g/m2, and thrust levels many times those of ion thrusters used for comparable deep space missions. UltraSail can achieve outer planetary rendezvous, a deep-space capability now reserved for high-mass nuclear and chemical systems. There is a twofold rationale behind the UltraSail concept for advanced solar sail systems. The first is that sail-andboom systems are inherently size-limited. The boom mass must be kept small, and column buckling limits the boom length to a few hundred meters. By eliminating the boom, UltraSail not only offers larger sail area, but also lower areal density, allowing larger payloads and shorter mission transit times. The second rationale for UltraSail is that sail films present deployment handling difficulties as the film thickness approaches one micrometer. The square sail requires that the film be folded in two directions for launch, and similarly unfolded for deployment. The film is stressed at the intersection of two folds, and this stress varies inversely with the film thickness. This stress can cause the film to yield, forming a permanent crease, or worse, to perforate. By rolling the film as UltraSail does, creases are prevented. Because the film is so thin, the roll thickness is small. Dynamic structural analysis of UltraSail coupled with dynamic control analysis shows that the system can be designed to eliminate longitudinal torsional waves created while controlling the pitch of the blades, while using solar photon pressure to slew the spin axis. Vacuum tests have also verified that electrostatic and molecular adhesion forces can substantially be eliminated by making the film electrically conductive, reducing the peel force of the film off the storage roll to levels of 100s of micro-N. The innovation demonstrated the capability of deploying a six-micron aluminum- coated film from a reel through a slit in vacuum. The innovation also demonstrated a spin-stabilized method for deploying a long reel of solar sail film using solar pressure to spin-up and orbit raise the satellite, and also a gravity gradient method for deploying a long reel of solar sail film using solar pressure to orbit raise the satellite. The solar sail mass fraction of 25% is consistent with high specific impulse ion systems, but without the added weight and cost of a power source and processing unit. The large sail area, coupled with low film density, is giving UltraSail a high payload fraction. The UltraSail deployment scheme unrolls a micrometerscale reflection-coated polyimide film from a storage mandrel to a maximum length of several kilometers with the aid of a blade tip satellite.

Carroll, David↗

NASA NTRSDate not supplied

A Gene Expression and Histologic Approach to Study Production and Outflow of Cerebrospinal Fluid in Hindlimb Suspended Rats

INTRODUCTION: The Spaceflight Associated Neuro-ocular Syndrome (SANS) is thought to be associated with weightlessness-induced cephalad fluid shift, possibly associated with a chronic elevation of intracranial pressure (ICP) during long-duration ISS missions. Changes in cerebrospinal fluid (CSF) dynamics and cranial compliance might be involved in the ICP increase. It is not known whether CSF production and/or outflow are altered in microgravity, but changes at the molecular and cellular level in the structures that produce and regulate the transcellular and paracellular secretion and reabsorption of CSF may be relevant. In this study, we used the rat hindlimb suspension (HS) model to examine the relationship between intracranial pressure (ICP) and the cellular responses to the prolonged change in body posture elicited specifically in the choroid plexus (CP). This was evaluated by transcriptomics, histopathology and ultrastructure of the CP and arachnoid villi (AV). METHODS: ICP was measured by telemetry. The morphology, ultrastructure, and gene expression profile of the CP was examined using male 9-month-old Long Evans rats subjected to HS for 14 and 90 days. A subset of animals completing 90-day HS returned to normal posture for 14 and 90 additional days of recovery. All HS rats had age-matched cage controls maintained in normal posture. A group of animals was maintained in conditions of 1% CO2 throughout the entire protocol. The rat brains were carefully removed and preserved for various analyses, including transmission electron microscopy (TEM), immunohistochemical analysis of specific targets involved in CSF regulation, and RNA sequencing analysis of laser capture micro-dissected CP tissue from the lateral ventricles. SUMMARY OF RESULTS: The ICP record was limited, which impacted any conclusions derived from the results. However, the ICP of rats in the CO2-enriched atmosphere appeared increased compared to those in a normal air composition. HS of rats resulted in an altered transcriptomics profile in the choroid plexus compared to animals maintained at normal posture. This was observed during both the HS period and during normal posture recovery period following 90 days of suspension. The greatest number of differentially expressed genes was observed at 90 days HS. Elevated CO2 also led to a different transcriptomics profile in the CP. The histology and ultrastructure results should be considered preliminary due to the limited number of samples. Examination of the CP by TEM showed blood vessel congestion and microvilli swelling in the CP, as well as some subpial and periventricular gliosis, but no associations were observed with treatment. There was no evidence of a reduced clearance of b-amyloid in the periventricular, perivascular and subpial regions of the brain in HS animals versus those in normal posture. Immunohistochemical staining of aquaporin 4, showed the localization to the subpial region and ependyma with increased immunoreactivity in the brains of CO2 exposed rats. This work was supported by awards NNX15AW48G to S.Z. Animal tissue and live data was provided under a tissue/data sharing agreement with Dr. Charles Fuller, UC Davis.

S B Zanello↗

NASA NTRSDate not supplied

A Gene Expression and Histologic Approach to Study Production and Outflow of Cerebrospinal Fluid in Hindlimb Suspended RATS

INTRODUCTION: The Spaceflight Associated Neuro-ocular Syndrome (SANS) is thought to be associated with weightlessness-induced cephalad fluid shift, possibly associated with a chronic elevation of intracranial pressure (ICP) during long-duration ISS missions. Changes in cerebrospinal fluid (CSF) dynamics and cranial compliance might be involved in the ICP increase. It is not known whether CSF production and/or outflow are altered in microgravity, but changes at the molecular and cellular level in the structures that produce and regulate the transcellular and paracellular secretion and reabsorption of CSF may be relevant. In this study, we used the rat hindlimb suspension (HS) model to examine the relationship between intracranial pressure (ICP) and the cellular responses to the prolonged change in body posture elicited specifically in the choroid plexus (CP). This was evaluated by transcriptomics, histopathology and ultrastructure of the CP and arachnoid villi (AV). METHODS: ICP was measured by telemetry. The morphology, ultrastructure, and gene expression profile of the CP was examined using male 9-month-old Long Evans rats subjected to HS for 14 and 90 days. A subset of animals completing 90-day HS returned to normal posture for 14 and 90 additional days of recovery. All HS rats had age-matched cage controls maintained in normal posture. A group of animals was maintained in conditions of 1% CO2 throughout the entire protocol. The rat brains were carefully removed and preserved for various analyses, including transmission electron microscopy (TEM), immunohistochemical analysis of specific targets involved in CSF regulation, and RNA sequencing analysis of laser capture micro-dissected CP tissue from the lateral ventricles. SUMMARY OF RESULTS: The ICP record was limited, which impacted any conclusions derived from the results. However, the ICP of rats in the CO2-enriched atmosphere appeared increased compared to those in a normal air composition. HS of rats resulted in an altered transcriptomics profile in the choroid plexus compared to animals maintained at normal posture. This was observed during both the HS period and during normal posture recovery period following 90 days of suspension. The greatest number of differentially expressed genes was observed at 90 days HS. Elevated CO2 also led to a different transcriptomics profile in the CP. The histology and ultrastructure results should be considered preliminary due to the limited number of samples. Examination of the CP by TEM showed blood vessel congestion and microvilli swelling in the CP, as well as some subpial and periventricular gliosis, but no associations were observed with treatment. There was no evidence of a reduced clearance of b-amyloid in the periventricular, perivascular and subpial regions of the brain in HS animals versus those in normal posture. Immunohistochemical staining of aquaporin 4, showed the localization to the subpial region and ependyma with increased immunoreactivity in the brains of CO2 exposed rats. This work was supported by awards NNX15AW48G to S.Z. Animal tissue and live data was provided under a tissue/data sharing agreement with Dr. Charles Fuller, UC Davis.

S B Zanello↗

NASA NTRSDate not supplied

FLEET and PLIF Velocimetry Within A Mach 10 Hypersonic Air Flow

Femtosecond laser electronic excitation tagging (FLEET) and planar laser-induced fluorescence (PLIF) velocity measurements utilizing molecular tagging velocity (MTV) methods from three recent test campaigns conducted at the 31-in Mach 10 Air Tunnel at the NASA Langley Research Center are highlighted within. The FLEET measurements reported here include the first direct measurement of freestream velocity at this hypersonic wind tunnel facility. Measurement challenges were exasperated by the low gas density of the Mach 10 air freestream (~0.4% of standard temperature and pressure conditions) and even lower gas densities within the hypersonic wake of a 70-degree sphere-cone model. In addition, the hypersonic freestream and very low speed velocities in the wake also tested the measurement dynamic range. To complement the FLEET measurements in the wake of the sphere-cone model, PLIF velocimetry using seeded nitric oxide was also performed. While NO-PLIF velocimetry has been performed at this facility several times by previous researchers, the use of a 1D diffractive optical element for NO-PLIF velocimetry is reported here for the first time. The 1D DOE enabled the generation of up to 75 laser lines simultaneously and improved the spatial extent of the measurement three times compared to previous work. This enabled a wide velocity measurement plane of approximately 130 mm x 130 mm. The velocimetry methods demonstrated here are expected to improve wind tunnel characterization, provide critical data to validate CFD codes, and improve the design of flight vehicles for planetary entry.

FLEET↗

NASA NTRSDate not supplied

FLEET and PLIF Velocimetry Within A Mach 10 Hypersonic Air Flow

Femtosecond laser electronic excitation tagging (FLEET) and planar laser-induced fluorescence (PLIF) velocity measurements utilizing molecular tagging velocity (MTV) methods from three recent test campaigns conducted at the 31-in Mach 10 Air Tunnel at the NASA Langley Research Center are highlighted within. The FLEET measurements reported here include the first direct measurement of freestream velocity at this hypersonic wind tunnel facility. Measurement challenges were exasperated by the low gas density of the Mach 10 air freestream (~0.4% of standard temperature and pressure conditions) and even lower gas densities within the hypersonic wake of a 70-degree sphere-cone model. In addition, the hypersonic freestream and very low speed velocities in the wake also tested the measurement dynamic range. To complement the FLEET measurements in the wake of the sphere-cone model, PLIF velocimetry using seeded nitric oxide was also performed. While NO-PLIF velocimetry has been performed at this facility several times by previous researchers, the use of a 1D diffractive optical element for NO-PLIF velocimetry is reported here for the first time. The 1D DOE enabled the generation of up to 75 laser lines simultaneously and improved the spatial extent of the measurement three times compared to previous work. This enabled a wide velocity measurement plane of approximately 130 mm x 130 mm. The velocimetry methods demonstrated here are expected to improve wind tunnel characterization, provide critical data to validate CFD codes, and improve the design of flight vehicles for planetary entry.

FLEET↗

NASA NTRS1991

A time-accurate implicit method for chemically reacting flows at all Mach numbers

The objective of this work is to develop a unified solution algorithm capable of treating time-accurate chemically reacting flows at all Mach numbers, ranging from molecular diffusion velocities to supersonic speeds. A rescaled pressure term is used in the momentum equation to circumvent the singular behavior of pressure at low Mach numbers. A dual time-stepping integration procedure is established. The system eigenvalues become well behaved and have the same order of magnitude, even in the very low Mach number regime. The computational efficiency for moderate and high speed flow is competitive with the conventional density-based scheme. The capabilities of the algorithm are demonstrated by applying it to selected model problems including nozzle flows and flame dynamics.

Withington, J. P.↗

NASA NTRS2012

SOFIA Observations of S106: Dynamics of the Warm Gas

Context The H II region/PDR/molecular cloud complex S106 is excited by a single O-star. The full extent of the warm and dense gas close to the star has not been mapped in spectrally resolved high-J CO or [C II] lines, so the kinematics of the warm. partially ionized gas, are unknown. Whether the prominent dark lane bisecting the hourglass-shaped nebula is due solely to the shadow cast by a small disk around the exciting star or also to extinction in high column foreground gas was an open question until now. Aims. To disentangle the morphology and kinematics of warm neutral and ionized gas close to the star, study their relation to the bulk of the molecular gas. and to investigate the nature of the dark lane. Methods. We use the heterodyne receiver GREAT on board SOFIA to observe velocity resolved spectral lines of [C II] and CO 11 yields 10 in comparison with so far unpublished submm continuum data at 350 micron (8HARC-Il) and complementary molecular line data. Results. The high angular and spectral resolution observations show a very complex morphology and kinematics of the inner S106 region, with many different components at different excitation conditions contributing to the observed emission. The [C II] lines are found to be bright and very broad. tracing high velocity gas close to the interface of molecular cloud and H II region. CO 11 yields 10 emission is more confined.. both spatially and in velocity, to the immediate surroundings of S 106 IR showing the presence of warm, high density (clumpy) gas. Our high angular resolution submm continuum observations rule out the scenario where the dark lane separating the two lobes is due solely to the shadow cast by a small disk close to the star. The lane is clearly seen also as warm, high column density gas at the boundary of the molecular cloud and H II region.

Simon, R.↗

NASA NTRSDate not supplied

Surrogate Fuel Chemistry from ReaxFF Molecular Dynamics

Reactive molecular dynamics with ReaxFF simulations are used to study the chemistry of four component jet fuel mixtures of n-dodecane, iso-octane, n-propylbenzene, and mesitylene. ReaxFF does not require knowledge of the chemistry a priori providing insight into reactions otherwise not seen in established chemical kinetic mechanisms. The results show that a difference in the local chemical environment can change the fuel decomposition pathways across the surrogate mixtures where the same fuel species are used. These simulations highlight the need to consider cross-chemical interactions in chemical kinetic mechanism development and the importance of resonance stabilized polyaromatic hydrocarbon reactions for soot growth and formation. A method for predicting the threshold sooting index from the carbon species formed at the end of the simulations is established. The results of the simulations are consistent with measurements of the threshold sooting index with the predicted values within 20% of the measured data

Surrogate Fuels↗

NASA NTRS1989

A diagnostic for determining the quality of single-reference electron correlation methods

It was recently proposed that the Euclidian norm of the t sub 1 vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic, T sub 1, is defined for use with self consistent field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T sub 1 is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C sub 0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T sub 1 (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Lee, Timothy J.↗

NASA NTRS1999

Model system for plant cell biology: GFP imaging in living onion epidermal cells

The ability to visualize organelle localization and dynamics is very useful in studying cellular physiological events. Until recently, this has been accomplished using a variety of staining methods. However, staining can give inaccurate information due to nonspecific staining, diffusion of the stain or through toxic effects. The ability to target green fluorescent protein (GFP) to various organelles allows for specific labeling of organelles in vivo. The disadvantages of GFP thus far have been the time and money involved in developing stable transformants or maintaining cell cultures for transient expression. In this paper, we present a rapid transient expression system using onion epidermal peels. We have localized GFP to various cellular compartments (including the cell wall) to illustrate the utility of this method and to visualize dynamics of these compartments. The onion epidermis has large, living, transparent cells in a monolayer, making them ideal for visualizing GFP. This method is easy and inexpensive, and it allows for testing of new GFP fusion proteins in a living tissue to determine deleterious effects and the ability to express before stable transformants are attempted.

NASA Discipline Plant Biology↗

NASA NTRS1999

Development of a Computational Chemical Vapor Deposition Model: Applications to Indium Nitride and Dicyanovinylaniline

A computational chemical vapor deposition (CVD) model is presented, that couples chemical reaction mechanisms with fluid dynamic simulations for vapor deposition experiments. The chemical properties of the systems under investigation are evaluated using quantum, molecular and statistical mechanics models. The fluid dynamic computations are performed using the CFD-ACE program, which can simulate multispecies transport, heat and mass transfer, gas phase chemistry, chemistry of adsorbed species, pulsed reactant flow and variable gravity conditions. Two experimental setups are being studied, in order to fabricate films of: (a) indium nitride (InN) from the gas or surface phase reaction of trimethylindium and ammonia; and (b) 4-(1,1)dicyanovinyl-dimethylaminoaniline (DCVA) by vapor deposition. Modeling of these setups requires knowledge of three groups of properties: thermodynamic properties (heat capacity), transport properties (diffusion, viscosity, and thermal conductivity), and kinetic properties (rate constants for all possible elementary chemical reactions). These properties are evaluated using computational methods whenever experimental data is not available for the species or for the elementary reactions. The chemical vapor deposition model is applied to InN and DCVA. Several possible InN mechanisms are proposed and analyzed. The CVD model simulations of InN show that the deposition rate of InN is more efficient when pulsing chemistry is used under conditions of high pressure and microgravity. An analysis of the chemical properties of DCVA show that DCVA dimers may form under certain conditions of physical vapor transport. CVD simulations of the DCVA system suggest that deposition of the DCVA dimer may play a small role in the film and crystal growth processes.

Cardelino, Carlos↗

NASA NTRS2005

The Mega Mesospheric Parachute

The current understanding and modeling of the upper reaches of the atmosphere is incomplete. Upper atmospheric interactions with the lower atmosphere, effects of ionizing radiation, high altitude cloud phenomena, and the dynamical interaction with the magnetosphere require greater definition. The scientific objective of obtaining a greater understanding of the upper atmosphere can be achieved by designing, implementing, testing, and utilizing a facility that provides long period in-situ measurements of the mesosphere. Current direct sub-sonic measurements of the upper atmosphere are hampered by the approximately one minute sub-sonic observation window of a ballistic sounding rocket regardless of the launch angle. In-situ measurements at greater than transonic speeds impart energy into the molecular atmospheric system and distort the true atmospheric chemistry. A long duration, sub-sonic capability will significantly enhance our ability to observe and measure: (1) mesospheric lightning phenomena (sprites and blue jets) (2) composition, structure and stratification of noctilucent clouds (3) physics of seasonal radar echoes, gravity wave phenomena (4) chemistry of mesospheric gaseous ratio mixing (5) mesospheric interaction of ionizing radiation (6) dynamic electric and magnetic fields This new facility will also provide local field measurements which complement those that can be obtained through external measurements from satellite and ground-based platforms. The 400 foot (approximately 130 meter) diameter lightweight mega-mesospheric parachute system, deployed with a sounding rocket, is proposed herein as a method to increase sub-sonic mesospheric measurement time periods by more than an order of magnitude. The report outlines a multi-year evolving science instrumentation suite in parallel with the development of the mega meso-chute facility. The developmental issues surrounding the meso-chute are chiefly materials selection (thermal and structural) and deployment mechanism physics. Three mission cases were conceived and developed to include cost and schedules estimates. Each scenario has increasing scientific utility with paralleling launch weight, parachute hang-time, deployment altitude, and parachute size: (1) Case #1: $8.4M@24 months, 6kg payload, 20 min., 50km alt., 80 m. dia. (2) Case #2: $10.4M@24 months, 6kg payload, 20 min., 60km alt, 130m. dia. (3) Case #3: $13.6M@36 months, 30kg payload, 30 min., 90km alt., 200m. dia. The initial breakout cost for the parachute system is approximately $2M@24 months. This report identifies that although the challenges of the mega-meso-chute may be difficult, they can be surmounted and valuable results can be achieved.

Kloesel, Kurt J.↗

NASA NTRS2000

Sputtering Erosion in the Ion Thruster

During the first phase of this research, the sputtering yields of molybdenum by low energy (100 eV and higher) xenon ions were measured by using the methods of secondary neutral mass spectrometry (SNMS) and Rutherford backscattering spectrometry (RBS). However, the measured sputtering yields were found to be far too low to explain the sputtering erosions observed in the long-duration tests of ion thrusters. The only difference between the sputtering yield measurement experiments and the ion thruster tests was that the later are conducted at high ion fluences. Hence, a study was initiated to investigate if any linkage exists between high ion fluence and an enhanced sputtering yield. The objective of this research is to gain an understanding of the causes of the discrepancies between the sputtering rates of molybdenum grids in an ion thruster and those measured from our experiments. We are developing a molecular dynamics simulation technique for studying low-energy xenon ion interactions with molybdenum. It is difficult to determine collision sequences analytically for primary ions below the 200 eV energy range where the ion energy is too low to be able to employ a random cascade model with confidence and it is too high to have to consider only single collision at or near the surface. At these low energies, the range of primary ions is about 1 to 2 nm from the surface and it takes less than 4 collisions on the average to get an ion to degrade to such an energy that it can no longer migrate. The fine details of atomic motion during the sputtering process are revealed through computer simulation schemes. By using an appropriate interatomic potential, the positions and velocities of the incident ion together with a sufficient number of target atoms are determined in small time steps. Hence, it allows one to study the evolution of damages in the target and its effect on the sputtering yield. We are at the preliminary stages of setting up the simulation program.

Ray, Pradosh K.↗

NASA NTRS2003

A Self-Contained Mapping Closure Approximation for Scalar Mixing

Scalar turbulence exhibits interplays of coherent structures and random fluctuations over a broad range of spatial and temporal scales. This feature necessitates a probabilistic description of the scalar dynamics, which can be achieved comprehensively by using probability density functions (PDFs). Therefore, the challenge is to obtain the scalar PDFs (Lundgren 1967; Dopazo 1979). Generally, the evolution of a scalar is governed by three dynamical processes: advection, diffusion and reaction. In a PDF approach (Pope 1985), the advection and reaction can be treated exactly but the effect of molecular diffusion has to be modeled. It has been shown (Pope 1985) that the effect of molecular diffusion can be expressed as conditional dissipation rates or conditional diffusions. The currently used models for the conditional dissipation rates and conditional diffusions (Pope 1991) have resisted deduction from the fundamental equations and are unable to yield satisfactory results for the basic test cases of decaying scalars in isotropic turbulence, although they have achieved some success in a variety of individual cases. The recently developed mapping closure approach (Pope 1991; Chen, Chen & Kraichnan 1989; Kraichnan 1990; Klimenko & Pope 2003) provides a deductive method for conditional dissipation rates and conditional di usions, and the models obtained can successfully describe the shape relaxation of the scalar PDF from an initial double delta distribution to a Gaussian one. However, the mapping closure approach is not able to provide the rate at which the scalar evolves. The evolution rate has to be modeled. Therefore, the mapping closure approach is not closed. In this letter, we will address this problem.

He, Guo-Wei↗

NASA NTRS2004

Precise Laboratory Measurement of LINR Frequencies Useful to Studies of Star and Planet Formation

In March 2002, we began a program in laboratory spectroscopy to provide accurate molecular line frequencies essential to studies of the motions and abundances in star-froming dense cores and planet-forming circumstellar disks. The CN radical is one of the most important tracers of dynamical motions in protoplanetary disks around low mass pre-main sequence stars. The millimeter-wave spectrum of CN consists of rotational transitions every 113 GHz which are split into many resolved hyperfine components. Very narrow and fairly bright lines of SiO in the ground vibrational state have been observed in regions where protostellar outflows interact with the cold ambient gas. In support of future astronomical observations in these regions, 10 successive rotational lines in the ground vibrational state of Si0 between 86 and 500 GHz, and two lines near 800 GHz were measured in the laboratory to an accuracy of a few kHz. A negative glow discharge spectrometer that will allow the determination of accurate line frequencies of molecular ions has been constructed. We are presently modifying the method for cooling the magnetic field enhanced (negative glow) discharge cell to 77 K.

Myers, Philip C.↗

NASA NTRSDate not supplied

First-Principles Investigation of Phase Transitions in RuNb, RuTa, and Ru-Nb-Ta Ultrahigh Temperature Shape Memory Alloys

Ultrahigh temperature shape memory alloys (UHT-SMAs) have transition temperatures above 600 C, and they have found applications for sensing and actuating devices in aerospace industry. Among very few such UHT-SMAs currently known are Ru-based alloys such as RuNb and RuTa, whose martensite structures and phase transitions are totally different from those of NiTi-based SMAs and were poorly understood. In this work, we carried out a systematical study of RuNb using first-principles total energy calculations and molecular dynamics (MD) simulations. The transition paths and mechanisms in cubic → tetragonal →monoclinic transitions are revealed. and the transition sequence and martensitic transition temperatures are determined (MTTs) by evaluating the Gibbs free energies using thermodynamic integration. The calculated MTTs are in very good agreement with the experimental data. We found that the monoclinic phase at the second transition has the 𝑃21/m symmetry instead of experimentally identified 𝑃2/m. Our calculations demonstrate that RuTa has very similar phase transitions to those of RuTa. Furthermore, we studied the Ru0.5Nb0.25Ta0.25 ternary. Our results can explain the measured significant drop of MTT (~ 200 C) in the second transition for Ru0.5Nb0.25Ta0.25 compared with those of RuNb and RuTa, while in the first transition its MTT is between MTTs of RuNb and RuTa. The insights gained by this study and the verified ab initio methods for accurate MTT calculations can be applied to fast screen and quantitatively design novel UHT-SMAs having similar properties with desirable MTTs and much reduced cost.

Zhigang Wu↗

NASA NTRSDate not supplied

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.

quantum computing↗