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NASA NTRS1992

Thermostructural responses of carbon phenolics in a restrained thermal growth test

The thermostructural response of carbon phenolic components in a solid rocket motor (SRM) is a complex process. It involves simultaneous heat and mass transfer along with chemical reactions in a multiphase system with time-dependent material properties and boundary conditions. In contrast to metals, the fracture of fiber-reinforced composites is characterized by the initiation and progression of multiple failures of different modes such as matrix cracks, interfacial debonding, fiber breaks, and delamination. The investigation of thermostructural responses of SRM carbon phenolics is further complicated by different failure modes under static and dynamic load applications. Historically, there have been several types of post-firing anomalies found in the carbon phenolic composites of the Space Shuttle SRM nozzle. Three major failure modes which have been observed on SRM nozzles are pocketing (spallation), ply-lift, and wedge-out. In order to efficiently control these anomalous phenomena, an investigation of fracture mechanisms under NASA/MSFC RSRM (Redesigned Solid Rocket Motor) and SPIP (Solid Propulsion Integrity Program) programs have been conducted following each anomaly. This report reviews the current progress in understanding the effects of the thermostructural behavior of carbon phenolics on the failure mechanisms of the SRM nozzle. A literature search was conducted and a technical bibliography was developed to support consolidation and assimilation of learning from the RSRM and SPIP investigation efforts. Another important objective of this report is to present a knowledge-based design basis for carbon phenolics that combines the analyses of thermochemical decomposition, pore pressure stresses, and thermostructural properties. Possible areas of application of the knowledge-based design include critical material properties development, nozzle component design, and SRM materials control.

Wang, C. Jeff↗

NASA NTRS2001

Experiments Developed to Study Microgravity Smoldering Combustion

The overall objective of the Microgravity Smoldering Combustion (MSC) research program is to understand and predict smoldering combustion under normal and microgravity (near-zero-gravity) conditions to help prevent and control smolder-originated fires, in both environments. Smoldering is defined as a nonflaming, self-sustaining, propagating, exothermic surface reaction. If a material is sufficiently permeable, smoldering is not confined to its outer surface, but can propagate as a reaction wave through the interior of the material. The MSC program will accomplish its goals by conducting smolder experiments on the ground and in a space-based laboratory, and developing theoretical models of the process. Space-based experiments are necessary because smoldering is a very slow process and, consequently, its study in a microgravity environment requires extended periods of time that can only be achieved in space. Smoldering can occur in a variety of processes ranging from the smolder of porous insulating materials to underground coal combustion. Many materials can sustain smoldering, including wood, cloth, foams, tobacco, other dry organic materials, and charcoal. The ignition, propagation, transition to flaming, and extinction of the smolder reaction are controlled by complex, thermochemical mechanisms that are not well understood. As with many forms of combustion, gravity affects the availability of the oxidizer and the transport of heat, and therefore, the rate of combustion. The smoldering combustion of porous materials has been studied both experimentally and theoretically, usually in the context of fire safety. Smoldering encompasses a number of fundamental processes, including heat and mass transfer in a porous media; endothermic pyrolysis of combustible material; ignition, propagation, and extinction of heterogeneous exothermic reactions at the solid-gas pore interface; and the onset of gas phase reactions (flaming) from existing surface reactions. Smoldering presents a serious fire risk because the combustion can propagate slowly in a material's interior and go undetected for long periods of time. It typically yields a substantially higher conversion of fuel to toxic compounds than does flaming (though more slowly), and may undergo a sudden transition to flaming.

Vergilii, Franklin↗

NASA NTRS1998

Capillary Pumped Heat Transfer (CHT) Experiment

The operation of Capillary Pumped Loops (CPL's) in low gravity has generally been unable to match ground-based performance. The reason for this poorer performance has been elusive. In order to investigate the behavior of a CPL in low-gravity, an idealized, glass CPL experiment was constructed. This experiment, known as the Capillary-driven Heat Transfer (CHT) experiment, was flown on board the Space Shuttle Columbia in July 1997 during the Microgravity Science Laboratory mission. During the conduct of the CHT experiment an unexpected failure mode was observed. This failure mode was a result of liquid collecting and then eventually bridging the vapor return line. With the vapor return line blocked, the condensate was unable to return to the evaporator and dry-out subsequently followed. The mechanism for this collection and bridging has been associated with long wavelength instabilities of the liquid film forming in the vapor return line. Analysis has shown that vapor line blockage in present generation CPL devices is inevitable. Additionally, previous low-gravity CPL tests have reported the presence of relatively low frequency pressure oscillations during erratic system performance. Analysis reveals that these pressure oscillations are in part a result of long wavelength instabilities present in the evaporator pores, which likewise lead to liquid bridging and vapor entrapment in the porous media. Subsequent evaporation to the trapped vapor increases the vapor pressure. Eventually the vapor pressure causes ejection of the bridged liquid. Recoil stresses depress the meniscus, the vapor pressure rapidly increases, and the heated surface cools. The process then repeats with regularity.

Hallinan, Kevin P.↗

NASA NTRS1999

Comments on the Operation of Capillary Pumped Loop Devices in Low Gravity

Hallinan, K. P.↗

NASA NTRS2018

Multi-Scale Modeling of Low-Density Carbon-Phenolic Ablators

Protecting a spacecraft during atmospheric entry is one of highest risk factors that needs to be mitigated during design of a space exploration mission. At entry speeds from space, air turns into high-temperature plasma, and spacecraft Thermal Protection Systems (TPS) are needed to protect the vehicle payload. Modern successful material architectures of spacecraft shields use a porous carbon fiber substrate impregnated with phenolic as an ablator material. In the lecture, efforts to build a Predictive Material Modeling framework for porous ablators from micro-scale to macro-scale will be presented. Several numerical methods and techniques will be summarized that use voxelized images to compute geometrical properties of the porous substrate. These computed properties include porosity, specific surface area and tortuosity that are otherwise indirectly measured through experimental techniques. Direct simulation Monte Carlo (DSMC), a particle-based method for approximating the Boltzmann equation, is used to compute the permeability coefficient of the porous substrate based on its digitized representation. The method computes the flow within the microstructure, where the size of the pores may approach the mean-free-path of the flow. Finally, a high-fidelity model implemented in PATO (Porous-material Analysis Toolbox) is discussed, and some examples of ablative material response are presented, including for the first time 3D simulations of the full tiled heat shield for the Mars Science Laboratory (MSL) capsule.

Ablators↗

NASA NTRSDate not supplied

Multiscale Modeling of the Uptake of Hydrogen Chloride on Anodized Aluminum in Relevance to Spacecraft Fire Safety

Fire safety is a critical component of space missions. An electrical fire within the spacecraft often produces gaseous hydrogen chloride (HCl) from the smoldering of wire insulation. These gases tend to stick to the interior materials of the spacecraft, which is often comprised of treated aluminum. Determining the rate of uptake for HCl by aluminum helps the safe design of the spacecraft to reduce catastrophic mission risk. Our previous studies showed that a one-step global reaction model for adsorption of HCl on aluminum is incapable of predicting the experimentally measured HCl uptake of anodized aluminum, compared to other treatments with thinner oxide layers. X-ray photoelectron spectroscopy revealed that aluminum chloride is found deep in the oxide layer of the anodized aluminum, implying that the transport of HCl within the oxide layer covering the aluminum surface must be considered. This work uses a multiscale modeling approach to predict the uptake of HCl. A pore model is developed wherein the HCl reacts with the aluminum oxide pore walls to create an aluminum chloride layer. The HCl then diffuses through that layer for further reaction, until the diffusion resistance grows too large, and the surface is said to be saturated. The pore model is then coupled with the reactor-scale model to predict overall HCl uptake. Results show that this new multiscale approach predicts the uptake of HCl far more accurately than previously used single-scale models.

Modeling↗

NASA NTRS1995

Thermochemical Degradation Mechanisms for the Reinforced Carbon/Carbon Panels on the Space Shuttle

The wing leading edge and nose cone of the Space Shuttle are fabricated from a reinforced carbon/carbon material (RCC). The material attains its oxidation resistance from a diffusion coating of SiC and a glass sealant. During re-entry, the RCC material is subjected to an oxidizing high temperature environment, which leads to degradation via several mechanisms. These mechanisms include oxidation to form a silica scale, reaction of the SiO2 with the SiC to evolve gaseous products, viscous flow of the glass, and vaporization of the glass. Each of these is discussed in detail. Following extended service and many missions, the leading-edge wing surfaces have exhibited small pinholes. A chloridation/oxidation mechanism is proposed to arise from the NaCl deposited on the wings from the sea-salt laden air in Florida. This involves a local chloridation reaction of the SiC and subsequent re-oxidation at the external surface. Thermodynamic calculations indicate the feasibility of these reactions at active pits. Kinetic calculations predict pore depths close to those observed.

Jacobson, Nathan S.↗

NASA NTRS2024

Determining the Quantum Detection Efficiency of A Soft X-Ray Micro-Channel Plate Detector for the Lunar Mission, LEXI

Micro-channel plate (MCP) detectors have long been a workhorse for space-based x-ray research and are advantageous over other imaging detectors because of their low size, weight and power. The Lunar Environment heliospheric x-ray Imager (LEXI), will utilize a MCP to image Earth’s magnetosphere in soft x-rays from the lunar surface. A critical element for interpreting on-orbit data is to understand the quantum detection efficiency (QDE) of the MCP. LEXI’s MCP is coated with potassium bromide (KBr) to increase the soft x-ray QDE. Historically, few measurements of QDE exist in the soft x-ray band for KBr detectors. This paper reviews the performance of LEXI’s detector, and the QDE experiment procedure conducted at and results from the Advanced Light Source synchrotron soft x-ray beam line (6.3.2) over the energy range 70eV-1300eV. A unique beam line setup was required to limit the photon flux as to not saturate the pores of the MCP or detector signal chain. The experimental results are similar to previous literature, with some caveats unique to this MCP and experimental setup.

X-ray imaging↗

NASA NTRS2008

Sensitivity of Hollow Fiber Spacesuit Water Membrane Evaporator Systems to Potable Water Constituents, Contaminants and Air Bubbles

The Spacesuit Water Membrane Evaporator (SWME) is the baseline heat rejection technology selected for development for the Constellation lunar suit. The first SWME prototype, designed, built, and tested at Johnson Space Center in 1999 used a Teflon hydrophobic porous membrane sheet shaped into an annulus to provide cooling to the coolant loop through water evaporation to the vacuum of space. This present study describes the test methodology and planning and compares the test performance of three commercially available hollow fiber materials as alternatives to the sheet membrane prototype for SWME, in particular, a porous hydrophobic polypropylene, and two variants that employ ion exchange through non-porous hydrophilic modified Nafion. Contamination tests will be performed to probe for sensitivities of the candidate SWME elements to ordinary constituents that are expected to be found in the potable water provided by the vehicle, the target feedwater source. Some of the impurities in potable water are volatile, such as the organics, while others, such as the metals and inorganic ions are nonvolatile. The non-volatile constituents will concentrate in the SWME as evaporated water from the loop is replaced by the feedwater. At some point in the SWME mission lifecycle as the concentrations of the non-volatiles increase, the solubility limits of one or more of the constituents may be reached. The resulting presence of precipitate in the coolant water may begin to plug pores and tube channels and affect the SWME performance. Sensitivity to macroparticles, lunar dust simulant, and air bubbles will also be investigated.

Bue, Grant C.↗

NASA NTRSDate not supplied

Slippery Lubricant-Infused Silica Nanoparticulate Film Processing for Anti-Biofouling Applications

Microbial biofilm build-up in water distribution systems can pose a risk to human health and pipe material integrity. The impact is more devastating in space stations and to astronauts due to the isolation from necessary replacement parts and medical resources. As a result, there is a need for coatings to be implemented onto the inner region of the pipe to minimize the adherence and growth of biofilms. Lubricant-infused surfaces has been one such interesting material for anti-biofouling applications in which their slippery property promotes repellence to many liquids and thus prevents bacterial adherence. Textured and porous films are suitable substrate candidates to infuse and contain the lubricant. However, there is little investigation in utilizing a nanoporous thin film as the substrate material for lubricant infusion. A nanoporous film has high porosity within the structure which can promote greater lubricant infusion and retention. The implementation as a thin film structure aids to reduce material consumption and cost. In our study, we utilized a well-studied nanoporous thin film fabricated via layer-by-layer assembly of polycations and colloid silica and calcination for greater stability. The film was further functionalized to promote fluorinated groups upon the surface and pores of the film, which then could interact with a fluorinated lubricant. The pristine nanoporous film was characterized to determine its morphology, thickness, wettability, and porosity. The lubricant-infused film was then tested for its lubricant layer stability upon various washing conditions and its performance against bacterial biofilm adherence as a result of its slippery and thus anti-biofouling property.

biofilm↗

NASA NTRS2000

Molecular Simulations in Astrobiology

One of the main goals of astrobiology is to understand the origin of cellular life. The most direct approach to this problem is to construct laboratory models of protocells. Such efforts, currently underway in the NASA Astrobiology Program, are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures that are capable of performing protocellular functions. Many of these functions, such as importing nutrients, capturing energy and responding to changes in the environment, are carried out by proteins bound to membranes. We use computer simulations to address the following questions about these proteins: (1) How do small proteins self-organize into ordered structures at water-membrane interfaces and insert into membranes? (2) How do peptides form membrane-spanning structures (e.g. channels)? (3) By what mechanisms do such structures perform their functions? The simulations are performed using the molecular dynamics method. In this method, Newton's equations of motion for each atom in the system are solved iteratively. At each time step, the forces exerted on each atom by the remaining atoms are evaluated by dividing them into two parts. Short-range forces are calculated in real space while long-range forces are evaluated in reciprocal space, using a particle-mesh algorithm which is of order O(NInN). With a time step of 2 femtoseconds, problems occurring on multi-nanosecond time scales (10(exp 6)-10(exp 8) time steps) are accessible. To address a broader range of problems, simulations need to be extended by three orders of magnitude, which requires algorithmic improvements and codes scalable to a large number of processors. Work in this direction is in progress. Two series of simulations are discussed. In one series, it is shown that nonpolar peptides, disordered in water, translocate to the nonpolar interior of the membrane and fold into helical structures (see Figure). Once in the membrane, the peptides exhibit orientational flexibility with changing conditions, which may have provided a mechanism of transmitting signals between the protocell and its environment. In another series of simulations, the mechanism by which a simple protein channel efficiently mediates proton transport across membranes was investigated. This process is a key step in cellular bioenergetics. In the channel under study, proton transport is gated by four histidines that occlude the channel pore. The simulations identify the mechanisms by which protons move through the gate.

Pohorille, Andrew↗

NASA NTRS1999

Effect of osteoblastic culture conditions on the structure of poly(DL-lactic-co-glycolic acid) foam scaffolds

Poly(DL-lactic-co-glycolic acid) (PLGA) foams are an osteoconductive support that holds promise for the development of bone tissue in vitro and implantation into orthopedic defects. Because it is desirable that foams maintain their shape and size, we examined a variety of foams cultured in vitro with osteoblastic cells. Foams were prepared with different porosities and pore sizes by the method of solvent casting/porogen leaching using 80, 85, and 90 wt% NaCl sieved with particle sizes of 150-300 and 300-500 microm and characterized by mercury intrusion porosimetry. Foams seeded with cells were found to have volumes after 7 days in static culture that decreased with increasing porosity: the least porous exhibited no change in volume while the most porous foams decreased by 39 +/- 10%. In addition, a correlation was observed between decreasing foam volume after 7 days in culture and decreasing internal surface area of the foams prior to seeding. Furthermore, foams prepared with the 300-500 microm porogen had lower porosities, greater mean wall thicknesses between adjacent pores, and larger volumes after 7 days in culture than those prepared with the smaller porogen. Two culture conditions for maintaining cells, static and agitated (in a rotary vessel), were found to have similar influences on foam size, cell density, and osteoblastic function for 7 and 14 days in culture. Finally, we examined unseeded foams in aqueous solutions of pH 3.0, 5.0, and 7.4 and found no significant decrease in foam size with degradation. This study demonstrates that adherent osteoblastic cells may collapse very porous PLGA foams prepared by solvent casting/particulate leaching: a potentially undesirable property for repair of orthopedic defects.

NASA Program Fundamental Space Biology↗

NASA NTRS2004

Thermal characteristics of Lithium-ion batteries

Lithium-ion batteries have a very promising future for space applications. Currently they are being used on a few GEO satellites, and were used on the two recent Mars rovers Spirit and Opportunity. There are still problem that exist that need to be addressed before these batteries can fully take flight. One of the problems is that the cycle life of these batteries needs to be increased. battery. Research is being focused on the chemistry of the materials inside the battery. This includes the anode, cathode, and the cell electrolyte solution. These components can undergo unwanted chemical reactions inside the cell that deteriorate the materials of the battery. During discharge/ charge cycles there is heat dissipated in the cell, and the battery heats up and its temperature increases. An increase in temperature can speed up any unwanted reactions in the cell. Exothermic reactions cause the temperature to increase; therefore increasing the reaction rate will cause the increase of the temperature inside the cell to occur at a faster rate. If the temperature gets too high thermal runaway will occur, and the cell can explode. The material that separates the electrode from the electrolyte is a non-conducting polymer. At high temperatures the separator will melt and the battery will be destroyed. The separator also contains small pores that allow lithium ions to diffuse through during charge and discharge. High temperatures can cause these pores to close up, permanently damaging the cell. My job at NASA Glenn research center this summer will be to perform thermal characterization tests on an 18650 type lithium-ion battery. High temperatures cause the chemicals inside lithium ion batteries to spontaneously react with each other. My task is to conduct experiments to determine the temperature that the reaction takes place at, what components in the cell are reacting and the mechanism of the reaction. The experiments will be conducted using an accelerating rate calorimeter (ARC), which uses a heat-wait-search mode until an exothermic reaction is detected. After an exotherm is found the calorimeter maintains an adiabatic environment around a bomb which holds the test sample. The ARC will help identify important reactions and what temperature these exothermic reactions take place at. In order fully understand the battery, we are first going to take apart the battery and test the individual components of the battery using the ARC. I will first conduct a test on the electrolyte solution by itself. We will then test the electrolyte solution with the anode. We would like to see how the electrolyte solution reacts with the anode and its binder material. The next would be the same test using the cathode instead of the anode. By comparing the results of the electrolyte, electrolyte with anode, and the electrolyte with the cathode we can determine the reactions that are taking place due to each component. Using the heat capacity of the each individual sample and the temperature by which the sample increases, kinetic and thermo-dynamical information can then be found. A Gas chromatograph could be used to help with the task of identifying the by-products at the end of each test. One way of increasing the cycle life is to increase the stability of the materials inside the

Hauser, Dan↗

NASA NTRS2012

Liquid Acquisition Device Design Sensitivity Study

In-space propulsion often necessitates the use of a capillary liquid acquisition device (LAD) to assure that gas-free liquid propellant is available to support engine restarts in microgravity. If a capillary screen-channel device is chosen, then the designer must determine the appropriate combination screen mesh and channel geometry. A screen mesh selection which results in the smallest LAD width when compared to any other screen candidate (for a constant length) is desirable; however, no best screen exists for all LAD design requirements. Flow rate, percent fill, and acceleration are the most influential drivers for determining screen widths. Increased flow rates and reduced percent fills increase the through-the-screen flow pressure losses, which drive the LAD to increased widths regardless of screen choice. Similarly, increased acceleration levels and corresponding liquid head pressures drive the screen mesh selection toward a higher bubble point (liquid retention capability). After ruling out some screens on the basis of acceleration requirements alone, candidates can be identified by examining screens with small flow-loss-to-bubble point ratios for a given condition (i.e., comparing screens at certain flow rates and fill levels). Within the same flow rate and fill level, the screen constants inertia resistance coefficient, void fraction, screen pore or opening diameter, and bubble point can become the driving forces in identifying the smaller flow-loss-to-bubble point ratios.

VanDyke, M. K.↗

NASA NTRS1996

Light-modulated abundance of an mRNA encoding a calmodulin-regulated, chromatin-associated NTPase in pea

A CDNA encoding a 47 kDa nucleoside triphosphatase (NTPase) that is associated with the chromatin of pea nuclei has been cloned and sequenced. The translated sequence of the cDNA includes several domains predicted by known biochemical properties of the enzyme, including five motifs characteristic of the ATP-binding domain of many proteins, several potential casein kinase II phosphorylation sites, a helix-turn-helix region characteristic of DNA-binding proteins, and a potential calmodulin-binding domain. The deduced primary structure also includes an N-terminal sequence that is a predicted signal peptide and an internal sequence that could serve as a bipartite-type nuclear localization signal. Both in situ immunocytochemistry of pea plumules and immunoblots of purified cell fractions indicate that most of the immunodetectable NTPase is within the nucleus, a compartment proteins typically reach through nuclear pores rather than through the endoplasmic reticulum pathway. The translated sequence has some similarity to that of human lamin C, but not high enough to account for the earlier observation that IgG against human lamin C binds to the NTPase in immunoblots. Northern blot analysis shows that the NTPase MRNA is strongly expressed in etiolated plumules, but only poorly or not at all in the leaf and stem tissues of light-grown plants. Accumulation of NTPase mRNA in etiolated seedlings is stimulated by brief treatments with both red and far-red light, as is characteristic of very low-fluence phytochrome responses. Southern blotting with pea genomic DNA indicates the NTPase is likely to be encoded by a single gene.

NASA Discipline Number 40-50↗

NASA NTRS2004

Lithospheric Dynamics of Mars: Water, Flow, and Failure

Some of the largest Martian erosive features were influenced by groundwater, and include valley networks, outflow channels, and possibly landslides. We argue that hydrothermal systems attending crustal formation processes were able to drive sufficient groundwater to the surface to form the Noachian southern highlands valley networks, which show a spatial correlation to crustal magnetic anomalies, also results of crustal formation. Hydrothermal activity is quantified through numerical simulations of convection in a porous medium due to the presence of a hot intruded magma chamber. The parameter space includes magma chamber depth, volume, aspect ratio, and host rock permeability and porosity. For permeabilities as low as l0(exp -17) sq m and intrusion volumes as low as 50 km , the total discharge due to intrusions building that part of the southern highlands crust associated with magnetic anomalies spans a comparable range as the inferred discharge from the overlying valley networks. The Hesperian circum-Chryse outflow channels are further manifestations of groundwater discharge and Clifford and Parker (2001) suggest that the large volumes of water required for their formation flows beneath a confining cryosphere from the South Pole where meltwater beneath an ice cap recharges a global aquifer. We argue that recharge occurs instead over the nearby Tharsis aquifer at high obliquity, assisted by cryosphere melting due to volcanic activity. Numerical simulations quantify the strength and duration of outflow discharge given either South Polar or Tharsis recharge. The contribution of South Pole recharge given Clifford and Parker aquifer properties is negligible compared to that of the initial Tharsis inventory. Tharsis recharge, despite the restrictions of improved aquifer properties, makes a significant contribution and, unlike South Pole recharge under the same conditions, fulfills discharge requirements. Groundwater may have influenced long run-out landslide formation in the Valles Marineris. We present simulations of Martian, terrestrial, and lunar landslides that gauge the role of pore fluid pressure in reproducing accurate geometries and run-out with frictional, Bingham, and fluidization rheologies. The results indicate that pore fluid is a necessary component of Martian landslide formation and we suggest scenarios that might explain its presence.

Grimm, Robert E.↗

NASA NTRS2001

Molecular Simulations in Astrobiology

One of the main goals of astrobiology is to understand the origin of cellular life. In the absence of any record of the earliest ancestors of contemporary cells, protocells, the most direct way to test our understanding of their characteristics is to construct laboratory models of protocells. Such efforts, currently underway in the NASA Astrobiology Program, are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures and developing designs of molecules that are capable of performing protocellular functions. Many of these functions, such as importing nutrients, capturing and storing energy, and responding to changes in the environment, are carried out by proteins bound to membranes. We use computer simulations to address the following, questions about these proteins: (1) How do small proteins (peptides) organize themselves into ordered structures at water-membrane interfaces and insert into membranes? (2) How do peptides aggregate to form membrane-spannin(y structures (e.g., channels)? (3) By what mechanisms do such aggregates perform their functions? The simulations are performed using the molecular dynamics (MD) method. In this method, Newton's equations of motion for each atom in the system are solved iteratively. At each time step, the forces exerted on each atom by the remaining atoms are evaluated by dividing them into two parts. Short-range forces are calculated directly in real space while long-range forces are evaluated in reciprocal space, usually using a particle-mesh algorithm which is of order O(NlnN). Currently, a time step of 2 femtoseconds is typically used, thereby making studies of problems occurring on multi-nanosecond time scales (10(exp 6) - 10(exp 8) time steps) accessible. To address a broader range of problems, simulations need to be extended by three orders of magnitude. Such an extension requires both algorithmic improvements and codes scalable to a large number of parallel processors. Work in this direction is in progress. Two specific series of simulations that demonstrate how peptides self-organize and function in membranes are discussed. In one series of simulations, it was shown that nonpolar peptides, disordered in water, translocate to the nonpolar interior of the membrane and, simultaneously, fold into two different helical structures, which remain in equilibrium. Once in the membrane, the peptides can readily change their orientation, especially in response to local electric fields. This structural and orientational flexibility of peptides with changing conditions may have provided a mechanism of transmitting signals between the environment and the interior of the protocell. In another series of simulations, the mechanism by which a simple protein channel efficiently mediates proton transport across membranes was investigated. This process is a key step in cellular bioenergetics. In the channel under study, proton transport is gated by four histidines that occlude the channel pore. The simulations demonstrate that protons move through the gate by a "shuttle" mechanism, wherein one histidine is protonated on the extracellular side and, subsequently, the proton bound on the opposite side is released.

Pohorille, Andrew↗

NASA NTRS2004

Optical Sensors for Biomolecules Using Nanoporous Sol-Gel Materials

An important consideration for space missions to Mars is the ability to detect biosignatures. Solid-state sensing elements for optical detection of biological entities are possible using sol-gel based biologically active materials. We have used these materials as optical sensing elements in a variety of bioassays, including immunoassays and enzyme assays. By immobilizing an appropriate biomolecule in the sol-gel sensing element, we have successfully detected analytes such as amino acids and hormones. In the case of the amino acid glutamate, the enzyme glutamate dehydrogenase was the immobilized molecule, whereas in the case of the hormone cortisol, an anti-cortisol antibody was immobilized in the sensing element. In this previous work with immobilized enzymes and antibodies, excellent sensitivity and specificity were demonstrated in a variety of formats including bulk materials, thin films and fibers. We believe that the sol-gel approach is an attractive platform for bioastronautics sensing applications because of the ability to detect a wide range of entities such as amino acids, fatty acids, hopanes, porphyrins, etc. The sol-gel approach produces an optically transparent 3D silica matrix that forms around the biomolecule of interest, thus stabilizing its structure and functionality while allowing for optical detection. This encapsulation process protects the biomolecule and leads to a more "rugged" sensor. The nanoporous structure of the sol-gel matrix allows diffusion of small target molecules but keeps larger, biomolecules immobilized in the pores. We are currently developing these biologically active sol-gel materials into small portable devices for on-orbit cortisol detection

Fang, Jonathan↗