Search NASA⌕ Search

SEARCH · Search NASA

Results for “surface optimization”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Optimization of a Radiative Transfer Forward Operator for Simulating SMOS Brightness Temperatures over the Upper Mississippi Basin, USA

The Soil Moisture and Ocean Salinity (SMOS) satellite mission is routinely providing global multi-angular observations of brightness temperature (TB) at both horizontal and vertical polarization with a 3-day repeat period. The assimilation of such data into a land surface model (LSM) may improve the skill of operational flood forecasts through an improved estimation of soil moisture (SM). To accommodate for the direct assimilation of the SMOS TB data, the LSM needs to be coupled with a radiative transfer model (RTM), serving as a forward operator for the simulation of multi-angular and multi-polarization top of atmosphere TBs. This study investigates the use of the Variable Infiltration Capacity (VIC) LSM coupled with the Community Microwave Emission Modelling platform (CMEM) for simulating SMOS TB observations over the Upper Mississippi basin, USA. For a period of 2 years (2010-2011), a comparison between SMOS TBs and simulations with literature-based RTM parameters reveals a basin averaged bias of 30K. Therefore, time series of SMOS TB observations are used to investigate ways for mitigating these large biases. Specifically, the study demonstrates the impact of the LSM soil moisture climatology in the magnitude of TB biases. After CDF matching the SM climatology of the LSM to SMOS retrievals, the average bias decreases from 30K to less than 5K. Further improvements can be made through calibration of RTM parameters related to the modeling of surface roughness and vegetation. Consequently, it can be concluded that SM rescaling and RTM optimization are efficient means for mitigating biases and form a necessary preparatory step for data assimilation.

SMOS↗
NASA NTRS2011

Objective lens simultaneously optimized for pupil ghosting, wavefront delivery and pupil imaging

An objective lens includes multiple optical elements disposed between a first end and a second end, each optical element oriented along an optical axis. Each optical surface of the multiple optical elements provides an angle of incidence to a marginal ray that is above a minimum threshold angle. This threshold angle minimizes pupil ghosts that may enter an interferometer. The objective lens also optimizes wavefront delivery and pupil imaging onto an optical surface under test.

Olczak, Eugene G↗
DOE OSTI2026

Higher Efficiency, Demand Flexible Refrigerator with On-Demand Micro-Vibrational De-icing Technology

Refrigerator technology has advanced significantly over the last couple of decades. Today’s refrigerators use only about 25% of the energy that was required to power models built in 1975. Even as they continually improve efficiency to meet standards, refrigerators have increased in size by almost 20%, added energy-consuming features such as through-the-door ice, and provide more benefits than ever before. However, a few challenges and technology gaps are preventing further improvement of the demand responsiveness and efficiency of the refrigerators. One of the major technology gaps in existing refrigerators is their outdated de-icing process. When the evaporator generates frost, an old-fashioned resistive heating element melts the ice. Most refrigerators have a timed defrost cycle, rather than an active system that could monitor the state of the frost. In these systems, not only is the precious electricity used at its least efficient form of conversion (direct conversion of electricity to heat), but also all the latent heat associated with the ice is wasted during the melting process. On top of that, the refrigerator needs to work harder to pull the temperature down after defrosting, and, last but not least, the food quality is severely impacted by the temperature swings during the defrost cycle. According to a study, the EU alone wastes 89 million tons of food in the supply chain every year. Any temperature swing during defrosting (about 6F according to Emerson for low-temperature cases) can negatively impact the shelf life of meat and other products for multiple days. All these issues can happen during the peak demand time of the electric grid. Unlike the conventional systems, the proposed novel advanced micro-vibrational deicing process uses no heat for defrosting. Instead, it uses the micro vibrations generated by a piezoelectric or vibration-generating module to mechanically break ice from the heat exchanger almost instantaneously. The project titled “Higher Efficiency, Demand Flexible Refrigerator with On-Demand Micro-Vibrational De-icing Technology, performed by Ultrasonic Technology Solutions, LLC (UTS) of Knoxville, TN, in collaboration with Emerson (now Copeland), represents the final phase of a multi-year effort funded under the U.S. Department of Energy’s Building Technologies Office (BTO) BENEFIT FOA 2020. Initiated on October 1, 2021, and completed after a nine-month no-cost extension ending September 30, 2025, this project aimed to develop and validate a novel micro-vibrational mechanical defrosting system, achieving more than 25% improvement in defrosting energy efficiency over conventional baseline defrosting technologies. Over sixteen quarters, the project advanced from fundamental ice-mechanical characterization and prototype development to full-scale system integration and validation. Initial efforts established project management infrastructure and characterized ice adhesion properties, followed by the design and fabrication of early aluminum-based prototypes for resonance frequency testing. Subsequent quarters saw rapid technical progression, including the identification of optimal piezoelectric and motor-based vibration mechanisms, the demonstration of effective de-icing over 6x6-inch aluminum surfaces. The team achieved its Go/No-Go milestone by exceeding the 25% energy-efficiency improvement target—reaching up to 3,340% under optimized conditions—and later confirmed that motor-driven systems offered superior performance and energy efficiency compared to piezoelectric alternatives. Continued refinement led to the development of amplifier systems on printed circuit boards, improved control and instrumentation hardware, and integration into full-scale heat exchanger (HX) prototypes at both UTS and Copeland facilities. Multiple vibration-mounting studies and frost-growth experiments guided mechanical optimization and noise-mitigation strategies, achieving a 17.5 dB reduction in sound pressure level and verifying robust mechanical performance. Advanced analyses, including modal and harmonic simulations, established a quantitative understanding of vibrational behavior and de-icing efficiency across >1000 cm² systems. The final project phase successfully demonstrated scalable integration within reach-in and chest freezer prototypes, confirmed >25% efficiency improvements in large-area systems, and completed a comprehensive business model and scale-up strategy identifying electric defrost systems as the primary beachhead market. The culmination of this DOE-supported effort establishes micro-vibrational defrosting as a viable, high-efficiency, low-noise, and demand-flexible de-icing technology, paving the way for commercial deployment and broader application in next-generation refrigeration systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1984

Supersonic second order analysis and optimization program user's manual

Approximate nonlinear inviscid theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at supersonic and moderate hypersonic speeds were developed. Emphasis was placed on approaches that would be responsive to conceptual configuration design level of effort. Second order small disturbance theory was utilized to meet this objective. Numerical codes were developed for analysis and design of relatively general three dimensional geometries. Results from the computations indicate good agreement with experimental results for a variety of wing, body, and wing-body shapes. Case computational time of one minute on a CDC 176 are typical for practical aircraft arrangement.

Clever, W. C.↗
NASA NTRS2004

Applications of Response Surface-Based Methods to Noise Analysis in the Conceptual Design of Revolutionary Aircraft

Due to the growing problem of noise in today's air transportation system, there have arisen needs to incorporate noise considerations in the conceptual design of revolutionary aircraft. Through the use of response surfaces, complex noise models may be converted into polynomial equations for rapid and simplified evaluation. This conversion allows many of the commonly used response surface-based trade space exploration methods to be applied to noise analysis. This methodology is demonstrated using a noise model of a notional 300 passenger Blended-Wing-Body (BWB) transport. Response surfaces are created relating source noise levels of the BWB vehicle to its corresponding FAR-36 certification noise levels and the resulting trade space is explored. Methods demonstrated include: single point analysis, parametric study, an optimization technique for inverse analysis, sensitivity studies, and probabilistic analysis. Extended applications of response surface-based methods in noise analysis are also discussed.

Hill, Geoffrey A.↗
NASA NTRS2012

Diagnosing the Nature of Land-Atmosphere Coupling: A Case Study of Dry/Wet Extremes

Land-atmosphere (L-A) interactions play a critical role in determining the diurnal evolution of land surface and planetary boundary layer (PBL) temperature and moisture states and fluxes. In turn, these interactions regulate the strength of the connection between surface moisture and precipitation in a coupled system. To address deficiencies in numerical weather prediction and climate models due to improper treatment of L-A interactions, recent studies have focused on development of diagnostics to quantify the strength and accuracy of the land-PBL coupling at the process-level. In this study, a diagnosis of the nature and impacts oflocalland-atmosphere coupling (LoCo) during dry and wet extreme conditions is presented using a combination of models and observations during the summers of2006-7 in the U.S. Southern Great Plains. Specifically, the Weather Research and Forecasting (WRF) model has been coupled to NASA's Land Information System (LIS), which provides a flexible and high-resolution representation and initialization of land surface physics and states. A range of diagnostics exploring the links and feedbacks between soil moisture and precipitation are examined for the dry/wet regimes of this region, along with the behavior and accuracy of different land-PBL scheme couplings under these conditions. In addition, we examine the impact of improved specification ofland surface states, anomalies, and fluxes that are obtained through the use of a hew optimization and uncertainty module in LIS, on the L-A coupling in WRF forecasts. Results demonstrate how LoCo diagnostics can be applied to coupled model components in the context of their integrated impacts on the process-chain connecting the land surface to the PBL and support of hydrological anomalies.

Santanello, Joseph A., Jr.↗
NASA NTRS2017

Human Cargo Resupply Logistics at Mars Using 150kW SEP Tug Cyclers

The ultimate goal of the Evolvable Mars Campaign is to build up a sustainable outpost at Mars that would be continually staffed with rotating crews. During this stage of human Mars exploration, it would be necessary to provision the crews with equipment and supplies both before and during their missions. In this paper, we study the use of 150 kW reusable SEP tugs as a means to deliver elements both to orbit and to the surface. The SEP tugs would make use of technology currently being developed for the proposed Asteroid Robotic Redirect Mission (ARRM). They would also be used to deliver food and supplies to sustain the crews similar to resupply missions for the International Space Station. The SEP tugs envisioned would be staged at a quasi-stable Lunar Near Rectilinear Orbit (NRO). The tugs would then mate with cargo vessels and xenon propellant being delivered by an SLS launch vehicle and continue on to Mars orbit where the cargo is delivered and the SEP tug returns to NRO to repeat the process. It was found that it is more efficient to deliver surface cargo via direct launch and entry versus using the tug cycler. Thousands of optimized low-thrust trajectories were simulated in order to create “Bacon plots” (like porkchop plots, but for low thrust transfers) in order to map out potential trajectories for dates from 2039 to 2052. This study maps out the buildup of a surface outpost as well as the necessary orbital and surface resupply launches in order to maintain it. In the steady state, a cadence of 9 cargo launches is required every 4 years to sustain the human outpost.

Post, Kevin↗
NASA NTRSDate not supplied

Importance of Radiative Transfer Models in Atmospheric Remote Sensing

Radiative transfer models (RTMs) play a significant role in the development of satellite instruments for remote sensing applications. These models simulate electromagnetic radiation's propagation through the atmosphere, providing valuable insights into atmosphere-radiation interactions. RTMs facilitate the optimization of satellite instrument designs, ensuring their ability to measure targeted atmospheric and surface properties accurately. Moreover, they aid in simulating instrument’s measurements under various atmospheric conditions, enabling calibration and validation processes to enhance data quality and reliability. RTMs are extensively used in the Observing System Simulation Experiments (OSSE), to generate synthetic observations. By incorporating RTMs into OSSE, we can assess the potential impact of future satellite missions, sensor configurations, and data assimilation techniques. This approach allows for the optimization of satellite instruments and constellations and the evaluation of their influence on weather forecasting, climate monitoring, and other Earth science applications. Another crucial application area of RT models is data assimilation, where they play a fundamental role in combining satellite observations with numerical models to improve atmospheric and environmental predictions. RTMs provide the link between observed radiances and atmospheric parameters, enhancing the accuracy of numerical models and generating more reliable forecasts for weather events, air quality assessments, and climate projections. Moreover, adapting RT models to capture the intricate radiation interactions within the Planetary Boundary Layer will significantly contribute to improving weather forecasting and climate change projections. Current community radiative transfer (RT) models are primarily developed and optimized for operational data assimilation of satellite observations. These models excel at assimilating satellite data into numerical weather prediction models to improve forecast accuracy. However, their focus on data assimilation limits their suitability for other important applications, such as satellite instrument development, OSSE, and Planetary Boundary Layer (PBL) studies. Moreover, for PBL studies, RT models need to be adapted to capture the intricate radiation interactions within this crucial atmospheric layer. Developing RT models that can represent the PBL's unique characteristics, such as surface interactions, will contribute significantly to understanding and predicting weather phenomena, air quality, and climate dynamics. This abstract provides a comprehensive overview of the current status of RT models and highlights their limitations concerning satellite instrument development, OSSE, and PBL studies. Addressing these shortcomings requires concerted efforts to enhance RT models' capabilities and expand their applications beyond data assimilation. By investing in research and development to improve these

Isaac Moradi↗
NASA NTRS2020

An Algorithm for Hyperspectral Remote Sensing of Aerosols: 3. Application to the GEO-TASO Data in KORUS-AQ Field Campaign

This paper describes the third part of a series of investigations to develop algorithms for simultaneous retrieval of aerosol parameters and surface spectral reflectance from the data measured by GEOstationary Trace gas and Aerosol Sensor Optimization (GEO-TASO) instrument. Since the algorithm is designed for future hyperspectral and geostationary satellite sensors, such as Tropospheric Emissions: Monitoring of Pollution (TEMPO), it is applied to GEO-TASO data measured over the same area by different flights as part of the Korea-United Stated Air Quality Study (KORUS-AQ) field campaign in 2016. While GEO-TAOS has a spectral sampling interval of ~0.28 nm in the visible, its data is thinned through a band selection approach with consideration of atmospheric transmittance and different surface types, which yields 20 common spectral bands to be used by the algorithm. The algorithm starts with 4 common principal components (PCs) for surface spectral reflectance extracted from various spectral libraries, and the constraints of surface reflectance parameters and aerosol scattering models respectively from k- means clustering analysis of the Rayleigh-corrected GEO-TASO spectra and AERONET data. The algorithm then proceeds iteratively with an optimal estimation approach to update PCs and retrieve aerosol optical depth (AOD) until the best match between simulated and GEOS-TASO measured spectra is achieved. The spectral AODs are compared between those retrieved from GEO-TASO (x) and 7 AERONETS (y) in 440, 550, 550, 675 nm, respectively. The comparison reveals that iterative updates of surface spectral PCs (and so surface reflectance) yield significant enhancement in AOD retrievals, improving the mean linear fitting equations from y = 0.735x + 0.088 (without update of PCs) to y = 1.055x+ 0.01, and the Pearson correlation coefficient (𝑅𝑅2) from 0.54 to 0.76, respectively. Move case studies are need to further evaluate the algorithm for its application to TEMPO that carries a enhanced version of GEO-TASO instrument.

Tropospheric Emissions: Monitoring of Pollution (T↗
NASA NTRS2012

Improving Balance Function Using Low Levels of Electrical Stimulation of the Balance Organs

Crewmembers returning from long-duration space flight face significant challenges due to the microgravity-induced inappropriate adaptations in balance/sensorimotor function. The Neuroscience Laboratory at JSC is developing a method based on stochastic resonance to enhance the brain's ability to detect signals from the balance organs of the inner ear and use them for rapid improvement in balance skill, especially when combined with balance training exercises. This method involves a stimulus delivery system that is wearable/portable and provides imperceptible electrical stimulation to the balance organs of the human body. Stochastic resonance (SR) is a phenomenon whereby the response of a nonlinear system to a weak periodic input signal is optimized by the presence of a particular non-zero level of noise. This phenomenon of SR is based on the concept of maximizing the flow of information through a system by a non-zero level of noise. Application of imperceptible SR noise coupled with sensory input in humans has been shown to improve motor, cardiovascular, visual, hearing, and balance functions. SR increases contrast sensitivity and luminance detection; lowers the absolute threshold for tone detection in normal hearing individuals; improves homeostatic function in the human blood pressure regulatory system; improves noise-enhanced muscle spindle function; and improves detection of weak tactile stimuli using mechanical or electrical stimulation. SR noise has been shown to improve postural control when applied as mechanical noise to the soles of the feet, or when applied as electrical noise at the knee and to the back muscles. SR using imperceptible stochastic electrical stimulation of the vestibular system (stochastic vestibular stimulation, SVS) applied to normal subjects has shown to improve the degree of association between the weak input periodic signals introduced via venous blood pressure receptors and the heart-rate responses. Also, application of SVS over 24 hours improves the long-term heart-rate dynamics and motor responsiveness as indicated by daytime trunk activity measurements in patients with multi-system atrophy, Parkinson s disease, or both, including patients who were unresponsive to standard therapy for Parkinson s disease. Recent studies conducted at the NASA JSC Neurosciences Laboratories showed that imperceptible SVS, when applied to normal young healthy subjects, leads to significantly improved balance performance during postural disturbances on unstable compliant surfaces. These studies have shown the benefit of SR noise characteristic optimization with imperceptible SVS in the frequency range of 0-30 Hz, and amplitudes of stimulation have ranged from 100 to 400 microamperes.

Bloomberg, Jacob↗
NASA NTRS2016

A Quasi-Global Approach to Improve Day-Time Satellite Surface Soil Moisture Anomalies through the Land Surface Temperature Input

Passive microwave observations from various spaceborne sensors have been linked to the soil moisture of the Earth's surface layer. A new generation of passive microwave sensors are dedicated to retrieving this variable and make observations in the single theoretically optimal L-band frequency (1-2 GHz). Previous generations of passive microwave sensors made observations in a range of higher frequencies, allowing for simultaneous estimation of additional variables required for solving the radiative transfer equation. One of these additional variables is land surface temperature, which plays a unique role in the radiative transfer equation and has an influence on the final quality of retrieved soil moisture anomalies. This study presents an optimization procedure for soil moisture retrievals through a quasi-global precipitation-based verification technique, the so-called Rvalue metric. Various land surface temperature scenarios were evaluated in which biases were added to an existing linear regression, specifically focusing on improving the skills to capture the temporal variability of soil moisture. We focus on the relative quality of the day-time (01:30 pm) observations from the Advanced Microwave Scanning Radiometer for Earth Observing System (AMSR-E), as these are theoretically most challenging due to the thermal equilibrium theory, and existing studies indicate that larger improvements are possible for these observations compared to their night-time (01:30 am) equivalent. Soil moisture data used in this study were retrieved through the Land Parameter Retrieval Model (LPRM), and in line with theory, both satellite paths show a unique and distinct degradation as a function of vegetation density. Both the ascending (01:30 pm) and descending (01:30 am) paths of the publicly available and widely used AMSR-E LPRM soil moisture products were used for benchmarking purposes. Several scenarios were employed in which the land surface temperature input for the radiative transfer was varied by imposing a bias on an existing regression. These scenarios were evaluated through the Rvalue technique, resulting in optimal bias values on top of this regression. In a next step, these optimal bias values were incorporated in order to re-calibrate the existing linear regression, resulting in a quasi-global uniform LST relation for day-time observations. In a final step, day-time soil moisture retrievals using the re-calibrated land surface temperature relation were again validated through the Rvalue technique. Results indicate an average increasing Rvalue of 16.5%, which indicates a better performance obtained through the re-calibration. This number was confirmed through an independent Triple Collocation verification over the same domain, demonstrating an average root mean square error reduction of 15.3%. Furthermore, a comparison against an extensive in situ database (679 stations) also indicates a generally higher quality for the re-calibrated dataset. Besides the improved day-time dataset, this study furthermore provides insights on the relative quality of soil moisture retrieved from AMSR-E's day- and night-time observations.

soil moisture↗
NASA NTRS1998

Variable-Complexity Multidisciplinary Optimization on Parallel Computers

This report covers work conducted under grant NAG1-1562 for the NASA High Performance Computing and Communications Program (HPCCP) from December 7, 1993, to December 31, 1997. The objective of the research was to develop new multidisciplinary design optimization (MDO) techniques which exploit parallel computing to reduce the computational burden of aircraft MDO. The design of the High-Speed Civil Transport (HSCT) air-craft was selected as a test case to demonstrate the utility of our MDO methods. The three major tasks of this research grant included: development of parallel multipoint approximation methods for the aerodynamic design of the HSCT, use of parallel multipoint approximation methods for structural optimization of the HSCT, mathematical and algorithmic development including support in the integration of parallel computation for items (1) and (2). These tasks have been accomplished with the development of a response surface methodology that incorporates multi-fidelity models. For the aerodynamic design we were able to optimize with up to 20 design variables using hundreds of expensive Euler analyses together with thousands of inexpensive linear theory simulations. We have thereby demonstrated the application of CFD to a large aerodynamic design problem. For the predicting structural weight we were able to combine hundreds of structural optimizations of refined finite element models with thousands of optimizations based on coarse models. Computations have been carried out on the Intel Paragon with up to 128 nodes. The parallel computation allowed us to perform combined aerodynamic-structural optimization using state of the art models of a complex aircraft configurations.

Grossman, Bernard↗
NASA NTRS2000

Advanced Layered Composite Polylaminate Electroactive Actuator and Sensor

The present invention relates to the mounting of pre-stressed electroactive material in such a manner that large displacement actuators or sensors result. The invention comprises mounting the pre-stressed electroactive material to a support layer. This combination of a pre-stressed electroactive material and support layer may in turn be attached to a mounting surface. The pre-stressed electroactive material may be a ferroelectric, pyroelectric, piezoelectric, or magnetostrictive material. The size, stiffness, mass, and material of the support layer is selected to result in the electroactive device having dynamic response properties, environmental capability characteristics, and the required resilience optimized for a given application. The capacity to connect the support layer to a surface expands the arenas in which the prestressed electroactive device may be used. Application for which the invention may be used include actuators, sensors, or as a component in a pumps, switches, relays, pressure transducers and acoustic devices.

Fox, Robert L.↗
DOE OSTI2024

Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d -Block

First-principles electronic structure simulations are an invaluable tool for understanding chemical bonding and reactions. While machine-learning models such as interatomic potentials significantly accelerate the exploration of potential energy surfaces, electronic structure information is generally lost. Particularly in the field of heterogeneous catalysis, simulated electron band structures provide fundamental insights into catalytic reactivity. This ab initio knowledge is preserved in semiempirical methods such as density functional tight binding (DFTB), which extend the accessible computational length and time scales beyond first-principles approaches. In this paper here we present Shell-Optimized Atomic Confinement (SOAC) DFTB electronic-part-only parametrizations for bulk and surface band structures of all d-block transition metals that enable efficient predictions of electronic descriptors for large structures or high-throughput studies on complex systems outside the computational reach of density functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Numerical Simulation of AFP Nip Point Temperature Prediction for Complex Geometries

Material placement at the ideal nip point temperature over complex surfaces with uniformity across the width of the compaction rollers results in optimized part properties for Automated Fiber Placement (AFP) processes. However, current AFP systems utilize heat control models and methodologies, based on multiple process parameters such as feed-rate and orientation, that are mostly open-loop. Here, infrared (IR) heater input is calibrated as a function of process parameters during machine qualification. This work presents a numerical simulation to predict arrayed-infrared (AIR) emitter radiation onto a substrate that includes view factor implementation, IR radiative heat flow calculation, energy rate balance, and a transient heat transfer model. The purpose of this numerical model is to predict nip point temperature on complex surfaces, serving as a baseline for a new arrayed-infrared (AIR) thermoset heater to improve AFP process control. It is anticipated that this simulation will accurately control the temperature for high-speed AFP layup of complex geometries. An anticipated result of an AIR heater system is that material calibration and testing will be reduced as temperature is instantaneously monitored and controlled. Therefore, temperature across the roller width will be uniform during placement of complex parts, independent of their geometry.

Xia, Kaishu↗
NASA NTRSDate not supplied

Extraterrestrial Mining Via Two Coupled Thermal-Driven Phenomena

Two-coupled thermal-driven phenomena, Marangoni effect and thermal fractional decomposition under high vacuum, previously observed by the authors could lead to an extraterrestrial mining operation that would significantly reduce mechanical operation and allow in-situ product extraction directly from the mineral without the necessity of neither mineral beneficiation nor use of terrestrial precursors. Thermal Marangoni effect alone and coupled with fractional decomposition have been corroborated through paths of 10 and 13 inches respectively on molten JSC-1A lunar regolith simulant presenting a novel and valuable potential for extraterrestrial mining as the observed outcome (self-transportation via Marangoni effect and fractional decomposition at higher temperature) will be more prominent on extraterrestrial surfaces under higher vacuum and reduced gravity. A comprehensive 3D model built by the authors demonstrated to be a crucial tool to determine the right location of the sample to optimize the gradient temperature along the wall of a long tubular crucible enhancing the Marangoni effect as surface tension (the driving force for the thermal Marangoni effect) depends on the temperature gradient.

Jesus A Dominguez↗
DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗