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Does Chirality Influence the Stability of Amino Acid –Cu Complexes in the Salt-Induced Peptide Formation Reaction? Insights from Density Functional Theory Calculations

The polymerization of amino acids into peptides and ultimately proteins is critical to evolution of life. Ribosomally-synthesized proteins are homochiral, composed entirely of L-amino acids. Abiotic syntheses of amino acids, however, produce racemic mixtures(equal amounts of L and D enantiomers), meaning that the pool of monomers available for abiotic protein synthesis would be racemic or nearly so. There are no prebiotically plausible mechanisms known to yield homochiral peptides from racemic pools of amino acids. While some mechanisms capable of producing or amplifying enantiomeric excesses have been observed, these excesses are small or not applicable to all biologically relevant amino acids. As a result, a prebiotically-feasible mechanism to create enantiopure pools of amino acids has not been identified. However, it is not clear that these enantio-enriched or enantiopure pools are necessary to produce homochiral peptides. Steric and electronic effects, or a combination of both, may influence how different enantiomers interact with each other, potentially leading to homochiral peptides from racemic mixtures. Here, we use density functional theory (DFT) calculations to assess the stability of homochiral and heterochiral reactive complexes produced during polymerization via the salt-induced peptide formation (SIPF) reaction. Experimental studies of the SIPF reaction have shown that it enables the formation of peptides under diverse environmental conditions, making it a plausible pathway to peptide formation on early Earth. In the SIPF reaction, NaCl acts as a condensation reagent while a divalent metal cation, primarily Cu2+, facilitates polymerization by complexing and activating amino acids forming a monochlorocuprate complex. To assess if hetero-or homochiral monochlorocuprate complexes were energetically favored, we compared the stability of LL, DD, and LD enantiomers of Cu2+–(alanine)2and Cu2+–(valine) 2 complexes. Gaussian 09 density DFT energy-minimization calculations were made for each Cu –amino acid complex in the cis and trans configuration. Models were energy minimized using the BH and HLYP/6-31++G(d,p) level of theory and free energies were compared to determine the most stable configuration.

A C Fox

The equation of state for stellar envelopes. II - Algorithm and selected results

A free-energy-minimization method for computing the dissociation and ionization equilibrium of a multicomponent gas is discussed. The adopted free energy includes terms representing the translational free energy of atoms, ions, and molecules; the internal free energy of particles with excited states; the free energy of a partially degenerate electron gas; and the configurational free energy from shielded Coulomb interactions among charged particles. Internal partition functions are truncated using an occupation probability formalism that accounts for perturbations of bound states by both neutral and charged perturbers. The entire theory is analytical and differentiable to all orders, so it is possible to write explicit analytical formulas for all derivatives required in a Newton-Raphson iteration; these are presented to facilitate future work. Some representative results for both Saha and free-energy-minimization equilibria are presented for a hydrogen-helium plasma with N(He)/N(H) = 0.10. These illustrate nicely the phenomena of pressure dissociation and ionization, and also demonstrate vividly the importance of choosing a reliable cutoff procedure for internal partition functions.

Mihalas, Dimitri

Pareto-optimal target definition for multi-axis random vibration testing

In random vibration testing with multiple control channels, existing control laws require specification of a complete spectral density matrix at each control frequency. Spectral density matrices include autospectral densities on the diagonal and cross-spectral densities on the off-diagonal. In practice, the off-diagonal terms are often unknown, and recent vibration testing research has focused on fixing the diagonal and specifying the off-diagonal to minimize the required control energy, subject to a constraint that the target matrix is positive semidefinite. This paper shows that, even with a fixed diagonal, off-diagonal terms strongly affect control residuals. This overlooked effect occurs in both square and rectangular systems. By jointly considering input energy and control residuals, open-loop inputs are derived directly from the diagonal without specifying the off-diagonal terms. Vibration targets that can be used in closed-loop control are then derived using the optimal inputs, with positive semidefinite constraints applied during the derivation. The result is a set of Pareto-optimal control solutions. For each solution in the set, any other possible solution produces greater control error, greater input energy, or both. A balanced solution is selected automatically, though others can be chosen based on test needs. Simulations and experiments show that the proposed method outperforms state-of-the-art energy-minimizing approaches, achieving significant reductions in both control error and input energy.

Autospectral density

Advanced Life Support Systems: Opportunities for Technology Transfer

NASA's future missions to explore the solar system will be of long-duration possibly lasting years at a time. Human life support systems will have to operate with very high reliability for these long periods with essentially no resupply from Earth. Such life support systems will make extensive use of higher plants, microorganisms, and physicochemical processes for recycling air and water, processing wastes, and producing food. Development of regenerative life support systems will be a pivotal capability for NASA's future human missions. A fully functional closed loop human life support system currently does not exist and thus represents a major technical challenge for space exploration. Technologies where all life support consumables are recycled have many potential terrestrial applications as well. Potential applications include providing human habitation in hostile environments such as the polar regions or the desert in such a way as to minimize energy expenditures and to minimize negative impacts on those often ecologically-sensitive areas. Other potential applications include production of food and ornamental crops without damaging the environment from fertilizers that contaminate water supplies; removal of trace gas contaminants from tightly sealed, energy-efficient buildings (the so-called sick building syndrome); and even the potential of gaining insight into the dynamics of the Earth's biosphere such that we can better manage our global environment. Two specific advanced life support technologies being developed by NASA, with potential terrestrial application, are the zeoponic plant growth system and the Hybrid Regenerative Water Recovery System (HRWRS). The potential applications for these candidate dual use technologies are quite different as are the mechanisms for transfer. In the case of zeoponics, a variety of commercial applications has been suggested which represent potentially lucrative markets. Also, the patented nature of this product offers opportunities for licensing to commercial entities. In the case of the HRWRS, commercial markets with broad applications have not been identified but some terrestrial applications are being explored where this approach has advantages over other methods of waste water processing. Although these potential applications do not appear to have the same broad attraction from the standpoint of rapid commercialization, they represent niches where commercialization possibilities as well as social benefits could be realized.

Fields, B.

Inexpensive Cable Space Launcher of High Capability

This paper proposes a new method and transportation system to fly into space, to the Moon, Mars, and other planets. This transportation system uses a mechanical energy transfer and requires only minimal energy so that it provides a 'Free Trip' into space. The method uses the rotary and kinetic energy of planets, asteroids, moons, satellites and other natural space bodies. computations for the following projects: 1. Non-Rocket Method for free launch of payload in Space and to other planets. The low cost project will accommodate one hundred thousand tourists annually. 2. Free Trips to the Mars for two thousand annually. 3. Free Trips to the Moon for ten thousand people annually. The projects use artificial materials like nanotubes and whiskers that have a ratio of tensile strength to density equal 4 million meters. In the future, nanotubes will be produced that can reach a specific stress up 100 millions meter and will significantly improve the parameters of suggested projects. The author is prepared to discuss the problems with serious organizations that want to research and develop these inventions.

Bolonkin, Alexander

Non-Rocket Earth-Moon Transport System

This paper proposes a new method and transportation system to travel to the Moon. This transportation system uses a mechanical energy transfer and requires only minimal energy so that it provides a 'Free Trip' into space. The method uses the rotary and kinetic energy of the Moon. This paper presents the theory and results of computations for the project provided Free Trips (without rockets and spend a big energy) to the Moon for six thousand people annually. The project uses artificial materials like nanotubes and whiskers that have a ratio of tensile strength to density equal 4 million meters. In the future, nanotubes will be produced that can reach a specific stress up 100 millions meter and will significantly improve the parameters of suggested project. The author is prepared to discuss the problems with serious organizations that want to research and develop these innovations.

Bolonkin, Alexander

Thermoacoustic Thermal Management for Electric Aircraft

Electric aircraft research and development is on the rise, necessitating an avant-garde thermal management system to effectively dissipate and reuse the typically wasted low-grade thermal energy generated on electric aircraft. Hence, the Thermal Recovery Exergy Efficient System (TREES) was successfully modeled, designed, built, and tested at NASA Glenn Research Center (NASA GRC) to demonstrate a solution. TREES demonstrates the ability to transport and amplify acoustic energy over various distances, with minimal energy dissipation, while creating a thermoacoustic heat pump that can deliver and absorb thermal energy. The in-house rig is now being utilized as a diagnostics testbed to understand the underlying physics of traveling wave thermoacoustics and to enhance future thermal management technology development.

Thermoacoustics

The Peak Absorbance Wavelength of Photosynthetic Pigments Around Other Stars From Spectral Optimization

In the search for life on other planets, the presence of photosynthetic surface vegetation may be detectable from the colors of light it reflects, which on the modern Earth is a steep increase in reflectance between the red and near-infrared wavelengths, a “red edge.” This edge-like signature occurs at wavelengths of peak photon absorbance, which are the result of adaptations of the phototroph to their spectral environment. On planets orbiting different stellar types, red edge analogs may occur at other colors than red. Thus, knowing the wavelengths at which photosynthetic organisms preferentially absorb and reflect photons is necessary to detect red edge analogs on other planets. Using a numerical model that predicts the absorbance spectrum of extant photosynthetic pigments on Earth from Marosvolgyi & van Gorkom (2010), we calculate the absorbance spectrum for pigments on an Earth-like planet around F through late M type stars that are adapted for maximal energy production. In this model, cellular energy production is maximized when pigments are tuned to absorb at the wavelength that maximizes energy input from incident photons while minimizing energy losses due to thermal emission and building cellular photosynthetic apparatus. We find that peak photon absorption for photosynthetic organisms around F type stars tends to be in the blue while for G, K, and early M type stars, red or just beyond is preferred. Around the coolest M type stars, these organisms may preferentially absorb in the near-infrared, possibly past 1 micron. These predictions are consistent with previous, qualitative estimates of pigment absorptance. Our predicted absorbance spectra for photosynthetic surface organisms depend on both the stellar type and planetary atmospheric composition, especially atmospheric water vapor concentrations, which alter the availability of surface photons and thus the predicted pigment absorption. By constraining the absorbance spectra of alien, photosynthetic organisms, future observations may be better equipped to detect the weak spectral signal of red edge analogs.

astrobiology

Radar signal categorization using a neural network

Neural networks were used to analyze a complex simulated radar environment which contains noisy radar pulses generated by many different emitters. The neural network used is an energy minimizing network (the BSB model) which forms energy minima - attractors in the network dynamical system - based on learned input data. The system first determines how many emitters are present (the deinterleaving problem). Pulses from individual simulated emitters give rise to separate stable attractors in the network. Once individual emitters are characterized, it is possible to make tentative identifications of them based on their observed parameters. As a test of this idea, a neural network was used to form a small data base that potentially could make emitter identifications.

Anderson, James A.

Optimal Management of Grid-Interactive Efficient Buildings via Safe Reinforcement Learning

Reinforcement learning (RL)-based methods have achieved significant success in managing grid-interactive efficient buildings (GEBs). However, RL does not carry intrinsic guarantees of constraint satisfaction, which may lead to severe safety consequences. Besides, in GEB control applications, most existing safe RL approaches rely only on the regularisation parameters in neural networks or penalty of rewards, which often encounter challenges with parameter tuning and lead to catastrophic constraint violations. To provide enforced safety guarantees in controlling GEBs, this paper designs a physics-inspired safe RL method whose decision-making is enhanced through safe interaction with the environment. Different energy resources in GEBs are optimally managed to minimize energy costs and maximize customer comfort. The proposed approach can achieve strict constraint guarantees based on prior knowledge of a set of developed hard steady-state rules. Simulations on the optimal management of GEBs, including heating, ventilation, and air conditioning (HVAC), solar photovoltaics, and energy storage systems, demonstrate the effectiveness of the proposed approach.

Huo, Xiang

VOLTTRON/volttron-pnnl-aems

The Autonomous Energy Management Software (AEMS) system will continuously optimize the operations of the distributed energy resources in the small and medium size commercial building by minimizing energy consumption and cost, while providing a solution for maximizing decarbonization benefits from electrification of buildings. Initially, AEMS system will manage rooftop air conditioners and heat pumps but it can be extended in the future to manage, hot water heaters, storage (battery and thermal), electric vehicle charging and monitoring solar photovoltaic. AEMS support both energy efficiency and grid service features.

Bleeker, Amelia [Pacific Northwest National Labora

Infrared scanners detect thermal gradients in building walls

Presents study on ability of infrared scanner used to detect thermal gradients in outside walls of two homes in Virginia Beach, Virginia under joint effort of Langley Research Center, Virginia Energy Office and Virginia Beach Energy Conservation Pilot Project. Details how study can be used to help minimize energy loss.

Kantsios, A. G.

Alternating and Gaussian Fermionic Isometric Tensor Network States

Isometric tensor networks in two dimensions enable efficient and accurate study of quantum many-body states, yet the effect of the isometric restriction on the represented quantum states is not fully understood. We address this question in two main contributions. First, we introduce an improved variant of isometric tensor network states (isoTNS) in two dimensions, where the isometric arrows on the columns of the network alternate between pointing upward and downward; hence the name alternating isometric tensor network states. Second, we introduce a numerical tool—the isometric Gaussian fermionic TNS (isoGfTNS)—that incorporates isometric constraints into the framework of Gaussian fermionic tensor network states. We demonstrate in numerous ways that alternating isoTNSs represent many-body ground states of two-dimensional quantum systems significantly better than the original isoTNSs. First, we show that the entanglement in an isoTNS is mediated along the isometric arrows and that alternating isoTNSs mediate entanglement more efficiently than conventional isoTNSs. Second, alternating isoTNSs correspond to a deeper, and thus more representative, sequential-circuit construction of depth 𝒪⁢(𝐿𝑥 ⋅𝐿𝑦) compared to the original isoTNSs of depth 𝒪⁢(𝐿𝑥 +𝐿𝑦). Third, using the Gaussian framework and gradient-based energy minimization, we provide numerical evidence of better bond-dimension scaling and variational energy of alternating isoGfTNSs for ground states of various free-fermionic models, including the Fermi surface, the band insulator, and the 𝑝𝑥 +𝑖⁢𝑝𝑦 mean-field superconductor. Finally, benchmarking on the transverse-field Ising model, we demonstrate that an alternating isoTNS provides substantially improved performance and stability relative to the original isoTNS for the ground-state search algorithm in interacting systems.

Wu, Yantao [Chinese Academy of Sciences, Beijing (

Enhanced Monte Carlo Simulations for Electron Energy Loss Mitigation in Real-Space Nanoimaging of Thick Biological Samples and Microchips

High-resolution imaging using Transmission Electron Microscopy (TEM) is essential for applications such as grain boundary analysis, microchip defect characterization, and biological imaging. However, TEM images are often compromised by electron energy spread and other factors. In TEM mode, where the objective and projector lenses are positioned downstream of the sample, electron–sample interactions cause energy loss, which adversely impacts image quality and resolution. This study introduces a simulation tool to estimate the electron energy loss spectrum (EELS) as a function of sample thickness, covering electron beam energies from 300 keV to 3 MeV. Leveraging recent advances in MeV-TEM/STEM technology, which includes a state-of-the-art electron source with 2-picometer emittance, an energy spread of 3 × 10 -5 , and optimized beam characteristics, we aim to minimize energy spread. By integrating EELS capabilities into the BNL Monte Carlo (MC) simulation code for thicker samples, we evaluate electron beam parameters to mitigate energy spread resulting from electron–sample interactions. Based on our simulations, we propose an experimental procedure for quantitively distinguishing between elastic and inelastic scattering. The findings will guide the selection of optimal beam settings, thereby enhancing resolution for nanoimaging of thick biological samples and microchips.

36 MATERIALS SCIENCE

Robonaut 2 - IVA Experiments On-Board ISS and Development Towards EVA Capability

Robonaut 2 (R2) has completed its fixed base activities on-board the ISS and is scheduled to receive its climbing legs in early 2014. In its continuing line of firsts, the R2 torso finished up its on-orbit activities on its stanchion with the manipulation of space blanket materials and performed multiple tasks under teleoperation control by IVA astronauts. The successful completion of these two IVA experiments is a key step in Robonaut's progression towards an EVA capability. Integration with the legs and climbing inside the ISS will provide another important part of the experience that R2 will need prior to performing tasks on the outside of ISS. In support of these on-orbit activities, R2 has been traversing across handrails in simulated zero-g environments and working with EVA tools and equipment on the ground to determine manipulation strategies for an EVA Robonaut. R2 made significant advances in robotic manipulation of deformable materials in space while working with its softgoods task panel. This panel features quarter turn latches that secure a space blanket to the task panel structure. The space blanket covers two cloth cubes that are attached with Velcro to the structure. R2 was able to open and close the latches, pull back the blanket, and remove the cube underneath. R2 simulated cleaning up an EVA worksite as well, by replacing the cube and reattaching the blanket. In order to interact with the softgoods panel, R2 has both autonomously and with a human in the loop identified and localized these deformable objects. Using stereo color cameras, R2 identified characteristic elements on the softgoods panel then extracted the location and orientation of the object in its field of view using stereo disparity and kinematic transforms. R2 used both vision processing and supervisory control to successfully accomplish this important task. Teleoperation is a key capability for Robonaut's effectiveness as an EVA system. To build proficiency, crewmembers have attempted increasingly difficult tasks using R2 inside the Station. After donning motion capture equipment and a virtual reality visor, Expedition 34/35 flight engineer Tom Marshburn began operations with simple hand movements. Having gained confidence, Marshburn guided R2's arms in a leader-follower exercise with crewmate Chris Cassidy. He was also able to use the hand to grab a tumbling roll of tape, a task only demonstrable in microgravity. Later efforts saw Cassidy handle softgoods through shared control with ground operators, mimicking an activity previously achieved using only autonomy. Robotic climbing through the ISS on handrails requires both precision motion and compliant grasps in order to both position grippers on handrails/seat track and prevent large internal forces. R2 climbs using actively controlled compliance and torque limiting to meet both the precision and softness requirements. During a step, the attached leg is controlled to be strong and stiff in order to maintain precision trajectory tracking. The swing leg is controlled to be stiff but weak to minimize unintentional impact forces while maintaining precision. During a simulated dual limb grasp (as shown in Figure 1), the R2 controller maintains one limb rigid and one limb soft to prevent large internal forces from building up. R2's grippers also use a form of force control to limit grip force while not fully closed on either a handrail or seat track thus limiting unintentional forces on cables/objects that may be present in R2's translational path. The on-board torso R2 safety system relies on a single end-effector velocity limit to prevent potential impact forces from exceeding Station maximum load requirements. R2's mobile configuration required modifications to the velocity limiting safety function due to its large, dynamic inertia. R2's legs maneuver the robot's mass creating configuration dependent, joint-relative inertias. A single all-encompassing velocity limit to cover worst case inertia is prohibitively low. The upgraded R2 control and safety systems solve this problem using momentum limiting, momentum control, and kinetic energy minimization. Momentum and kinetic energy take the robot mass into account relieving low velocity restrictions on low inertia end-effectors while ensuring that the overall mass of R2 is limited from hazardous velocities. The momentum of R2's five safety nodes (each of the four end-effectors and the body) is monitored and compared to a single momentum limit. If any of the five nodes exceeds the safety limit, the motor power is removed and the robot comes to a stop. Momentum control/limiting also provides a simple, reliable method to integrate hand held tools into the safety system by providing the tool mass to the control system thus automatically reducing the allowable velocity of the end-effector with the tool. Work on the ground continues to build the skill set for an EVA Robonaut. Recent experiments (Figure 2) demonstrate how a teleoperator can use R2 to manipulate a tether hook, an important safety precaution on spacewalks. Another task displayed Robonaut's ability to pull back a protective jacket over a hose and search for damage, as well as inspect a quick-disconnect fitting for debris. Demonstrations such as these are indicative of EVA work done on ISS, specifically seen during a series of spacewalks over 2012 and 2013 where astronauts searched for an ammonia leak in one of the external cooling loops. Through experiments both on ISS and on the ground, R2 is evolving and providing the information needed to plan out the upgrades that will make an EVA Robonaut an effective tool. With the addition of legs, R2 will start climbing inside the space station and supply invaluable information on how the climbing strategies and task stabilization techniques must be refined. Ground R2 systems will continue to work with additional EVA tools and equipment in preparation for onboard IVA testing and future EVA applications.

Diftler, Myron