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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.

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At least 667 records · Page 37

Integrating Enhanced Grace Terrestrial Water Storage Data Into the U.S. and North American Drought Monitors

NASA's Gravity Recovery and Climate Experiment (GRACE) satellites measure time variations nf the Earth's gravity field enabling reliable detection of spatio-temporal variations in total terrestrial water storage (TWS), including ground water. The U.S. and North American Drought Monitors are two of the premier drought monitoring products available to decision-makers for assessing and minimizing drought impacts, but they rely heavily on precipitation indices and do not currently incorporate systematic observations of deep soil moisture and groundwater storage conditions. Thus GRACE has great potential to improve the Drought Monitors hy filling this observational gap. Horizontal, vertical and temporal disaggregation of the coarse-resolution GRACE TWS data has been accomplished by assimilating GRACE TWS anomalies into the Catchment Land Surface Model using ensemble Kalman smoother. The Drought Monitors combine several short-term and long-term drought indices and indicators expressed in percentiles as a reference to their historical frequency of occurrence for the location and time of year in question. To be consistent, we are in the process of generating a climatology of estimated soil moisture and ground water based on m 60-year Catchment model simulation which will subsequently be used to convert seven years of GRACE assimilated fields into soil moisture and groundwater percentiles. for systematic incorporation into the objective blends that constitute Drought Monitor baselines. At this stage we provide a preliminary evaluation of GRACE assimilated Catchment model output against independent datasets including soil moisture observations from Aqua AMSR-E and groundwater level observations from the U.S. Geological Survey's Groundwater Climate Response Network.

Housborg, Rasmus↗

Using Enhanced Grace Water Storage Data to Improve Drought Detection by the U.S. and North American Drought Monitors

NASA's Gravity Recovery and Climate Experiment (GRACE) satellites measure time variations of the Earth's gravity field enabling reliable detection of spatio-temporal variations in total terrestrial water storage (TWS), including groundwater. The U.S. and North American Drought Monitors rely heavily on precipitation indices and do not currently incorporate systematic observations of deep soil moisture and groundwater storage conditions. Thus GRACE has great potential to improve the Drought Monitors by filling this observational gap. GRACE TWS data were assimilating into the Catchment Land Surface Model using an ensemble Kalman smoother enabling spatial and temporal downscaling and vertical decomposition into soil moisture and groundwater components. The Drought Monitors combine several short- and long-term drought indicators expressed in percentiles as a reference to their historical frequency of occurrence. To be consistent, we generated a climatology of estimated soil moisture and ground water based on a 60-year Catchment model simulation, which was used to convert seven years of GRACE assimilated fields into drought indicator percentiles. At this stage we provide a preliminary evaluation of the GRACE assimilated moisture and indicator fields.

Houborg, Rasmus↗

Issues and Design Drivers for Deep Space Habitats

A cross-disciplinary team of scientists and engineers applied expertise gained in Lunar Lander development to the conceptual design of a long-duration, deep space habitat for Near Earth Asteroid (NEA) missions. The design reference mission involved two launches to assemble a 5-module vehicle for a 380-day round trip mission carrying 4 crew members. The conceptual design process yielded a number of interesting debates, some of which could be significant design drivers in a detailed Deep Space Habitat (DSH) design. These issues include: a) Launch loads: Potentially drives layout of equipment mounted to module floors or walls, and whether temporary internal structure is required to distribute launch loads to minimize shell mass; b) Unmanned loiter time: When added to an already lengthy mission, loiter time further drives risk and reliability, and poses issues for equipment shelf life such as material degradation or cryogenic fluids boil-off; c) Pointing and Visibility: A habitat embedded in a 5-module stack may drive Communications, Tracking, Guidance, and Navigation equipment out onto long booms to maintain line-of-sight visibility with targets. However, long booms will be more susceptible to disruption from exercise-induced vibration, potential damage during docking/undocking operations, and increased power distribution mass; d) Water: although it is assumed that a water processor will collect and recycle water, several interesting question were posed, such as: How much water to start with? Should potable water serve double-duty as radiation protection? And if so, should it be stowed in a single large tank, or smaller, portable containers? e) Design for repairability: one of the worst-case scenarios identified was a cabin depressurization that required suited repair from inside the module, potentially driving the need for long umbilical hoses or special equipment to allow smaller, mated modules to be used as safe havens for up to 180 days;

Anderson, Molly S.↗

Roadmap for In-Space Propulsion Technology

NASA has created a roadmap for the development of advanced in-space propulsion technologies for the NASA Office of the Chief Technologist (OCT). This roadmap was drafted by a team of subject matter experts from within the Agency and then independently evaluated, integrated and prioritized by a National Research Council (NRC) panel. The roadmap describes a portfolio of in-space propulsion technologies that could meet future space science and exploration needs, and shows their traceability to potential future missions. Mission applications range from small satellites and robotic deep space exploration to space stations and human missions to Mars. Development of technologies within the area of in-space propulsion will result in technical solutions with improvements in thrust, specific impulse (Isp), power, specific mass (or specific power), volume, system mass, system complexity, operational complexity, commonality with other spacecraft systems, manufacturability, durability, and of course, cost. These types of improvements will yield decreased transit times, increased payload mass, safer spacecraft, and decreased costs. In some instances, development of technologies within this area will result in mission-enabling breakthroughs that will revolutionize space exploration. There is no single propulsion technology that will benefit all missions or mission types. The requirements for in-space propulsion vary widely according to their intended application. This paper provides an updated summary of the In-Space Propulsion Systems technology area roadmap incorporating the recommendations of the NRC.

Meyer, Michael↗

Preliminary Results on Lunar Interior Properties from the GRAIL Mission

The Gravity Recovery and Interior Laboratory (GRAIL) mission has provided lunar gravity with unprecedented accuracy and resolution. GRAIL has produced a high-resolution map of the lunar gravity field while also determining tidal response. We present the latest gravity field solution and its preliminary implications for the Moon's interior structure, exploring properties such as the mean density, moment of inertia of the solid Moon, and tidal potential Love number k2. Lunar structure includes a thin crust, a deep mantle, a fluid core, and a suspected solid inner core. An accurate Love number mainly improves knowledge of the fluid core and deep mantle. In the future GRAIL will search for evidence of tidal dissipation and a solid inner core.

Williams, James G.↗

The Road to Realizing In-Space Manufacturing

Additive Manufacturing in space offers tremendous potential for dramatic paradigm shift in the development and manufacturing of space architectures. Additive Manufacturing in space offers the potential for mission safety risk reduction for low Earth orbit and deep space exploration; new paradigms for maintenance, repair, and logistics. Leverage ground-based technology developments, process characterization, and material properties databases. Investments are required primarily in the microgravity environment. We must do the foundational work. It's not sexy, but it is required.

Clinton, Raymond G.↗

Development of Compact, Modular Lunar Heat Flow Probes

Geothermal heat flow measurements are a high priority for the future lunar geophysical network missions recommended by the latest Decadal Survey and previously the International Lunar Network. Because the lander for such a mission will be relatively small, the heat flow instrumentation must be a low-mass and low-power system. The instrument needs to measure both thermal gradient and thermal conductivity of the regolith penetrated. It also needs to be capable of excavating a deep enough hole (approx. 3 m) to avoid the effect of potential long-term changes of the surface thermal environment. The recently developed pneumatic excavation system can largely meet the low-power, low-mass, and the depth requirements. The system utilizes a stem which winds out of a pneumatically driven reel and pushes its conical tip into the regolith. Simultaneously, gas jets, emitted from the cone tip, loosen and blow away the soil. The thermal sensors consist of resistance temperature detectors (RTDs) embedded on the stem and an insitu thermal conductivity probe attached to the cone tip. The thermal conductivity probe consists of a short 'needle' (2.4-mm diam. and 15- to 20-mm length) that contains a platinum RTD wrapped in a coil of heater wire. During a deployment, when the penetrating cone reaches a desired depth, it stops blowing gas, and the stem pushes the needle into the yet-to-be excavated, undisturbed bottom soil. Then, it begins heating and monitors the temperature. Thermal conductivity of the soil can determined from the rate of temperature increase with time. When the measurement is complete, the system resumes excavation until it reaches the next targeted depth.

Lunar↗

Instability and Target Design in a Z-Pinch Driven Pulsed Fission / Fusion Engine

Advanced forms of propulsion are required to drastically improve upon the limits of existing technology and enable deep space exploration. Nuclear reactors, both fission and fusion, have great potential as systems with high energy density for spacecraft propulsion. There are a variety of nuclear propulsion concepts that have been proposed over the last several decades. Some of these rely on the confinement of plasmas by both magnetic and inertial means. When discussing the plasma confinement one must consider the stability of the system. The conditions of the plasma dictate the burn rate of the nuclear fuel; therefore, the plasma must maintain a minimum set of conditions in order to achieve an adequate burn. Instabilities limit plasma confinement through growing fluctuations in density and pressure. This results in turbulent mixing and loss of confinement. Thus it is desirable to find ways of managing the impact of instabilities that arise in order for a sufficient burn of the fuel such that surplus energy can be converted into a propulsive force. Note that the same instabilities plague the confinement of plasmas for terrestrial power generation. Over the last several years there has been research relating to the development of a Pulsed Fission-Fusion Engine (PuFF) conducted by the authors and others at their respective institutions. The propulsion system concept centers on the use of a z-pinch to compress a plasma in order to induce nuclear reactions. The plasma along with the additional energy released by the fission and fusion processes is expanded with a magnetic nozzle to produce thrust. The concept, if developed, is expected to have an improvement in specific impulse of several orders of magnitude in comparison with chemical propulsion systems. The z-pinch has been explored in the past as a method to confine a plasma via magnetic confinement fusion (MCF) for power generation. It suffers; however, from instabilities that so far have prevented break even conditions.

Taylor, Brian↗

Pilot Assessment of Immune Dysregulation, Stress and Latent Herpesvirus Reactivation at Palmer, Antarctica - Platform for validation of Immune Countermeasures?

Recent studieshave characterized adverse health events potentially relatedto immune system dysregulation, latent herpesvirus reactivation, and clinical incidence for crewmembers onboard ISS. Both areview article describing potential spaceflight countermeasures related to immunityand a specific countermeasures protocol for deep space missions were recently published. An appropriate ground analogto enable spaceflight countermeasures has yet to be validated, although winterover in Antarctica (AWO) seems a highly relevant mission parallel to spaceflight. AWO consists of prolonged deployment, extreme environment, circadian misalignment, personal isolation, station lifestyle (varies by base), and personal risk. Through several studies, AWO at several European bases has beencharacterized, and to date the data has revealed that (immunologically) deployment to interior bases at elevation and with persistent hypobaric hypoxia possesses certaindissimilarities to spaceflight. This proposal seeks to collect low cost pilot data assessing stress, immunity and viral reactivation during AWOat thecoastalU.S. Palmer Station. Even among coastal bases, lifestyle, available crew time/workload and logistical access can vary considerably. Considering all factors, if validated, Palmer may be the most feasible location to evaluate NASA countermeasures. The goal of this pilot study is to ascertain if Palmer may serve as a spaceflight analog option for ground validation of immune countermeasures.The study initiatedwith the crew deployed for winterover at Palmer in 2020.A second crew participated in the recently concluded WO2021 season.All participatingcrew havecollectedand preservedsaliva, plasma and hair samples. On location, the crewmembers alsoperformeda fingerstick blood collection for immediate analysis of basic peripheral leukocyte subsets. Preserved biosamples have beenreturned for analysis, with the WO2020 samples received, and the WO2021 samples currently en-route to Houston. It should be noted that COVID-19 had significant impacts on operations, including training and the collection of pre-mission baseline samples. Preliminary data from the 2020 crewmembers indicate that a relatively mild but detectable immune dysregulation persists at Palmer Station, including alterations in concentration of some plasma cytokines and consistent increases in the incidence of EBV reactivation. Final study data will be tabulated upon receipt of the 2021 crew samples.

Stephanie Krieger↗

Modeling pN2 Through Geological Time: Implications for Planetary Climates and Atmospheric Biosignatures

Nitrogen is a major nutrient for all life on Earth and could plausibly play a similar role in extraterrestrial biospheres. The major reservoir of nitrogen at Earth’s surface is atmospheric N2, but recent studies have proposed that the size of this reservoir may have fluctuated significantly over the course of Earth’s history with particularly low levels in the Neoarchean—presumably as a result of biological activity. We used a biogeochemical box model to test which conditions are necessary to cause large swings in atmospheric N2 pressure. Parameters for our model are constrained by observations of modern Earth and reconstructions of biomass burial and oxidative weathering in deep time. A 1-D climate model was used to model potential effects on atmospheric climate. In a second set of tests, we perturbed our box model to investigate which parameters have the greatest impact on the evolution of atmospheric pN2 and consider possible implications for nitrogen cycling on other planets. Our results suggest that (a) a high rate of biomass burial would have been needed in the Archean to draw down atmospheric pN2 to less than half modern levels, (b) the resulting effect on temperature could probably have been compensated by increasing solar luminosity and a mild increase in pCO2, and (c) atmospheric oxygenation could have initiated a stepwise pN2 rebound through oxidative weathering. In general, life appears to be necessary for significant atmospheric pN2 swings on Earth-like planets. Our results further support the idea that an exoplanetary atmosphere rich in both N2 and O2 is a signature of an oxygen-producing biosphere.

Biosignatures↗

Flexible Reinforcement Learning Framework for Building Control using EnergyPlus-Modelica Energy Models

In recent years, reinforcement learning (RL) methods have been greatly enhanced by leveraging deep learning approaches. RL methods applied to building control have shown potential in many applications due to their ability to complement or replace conventional methods such as model-based or rule-based controls. However, RL-based building control software is likely tailored either to one target building system or to a specific RL method so that significant additional effort would be required to customize the RL-based controller for use in other building systems or with other RL approaches. Also, RL-based building controls usually depend on building energy simulations to train controllers, so emulating building dynamics (i.e., thermal dynamics and control dynamics) and capturing sub-hourly dynamic profiles are crucial to further the development of effective RL-based building control methods. To address these challenges, we present an open source RL-based control software employing a high-fidelity hybrid EnergyPlus-Modelica building energy model which emulates building dynamics at 1-minute resolution. This software consists of decoupled components (environment, building emulator, control agent, and RL algorithm), which allows for quick prototyping and benchmarking of standard RL algorithms in different systems; for example, a single component can be replaced without revising all of the software. To demonstrate this software framework, we conducted a benchmark study using an EnergyPlus-Modelica building energy model for a Chicago office building with an RL-based controller to dynamically control the chilled water temperature setpoint and the air handling unit supply air temperature setpoint on selected floors.

Lee, Joon-Yong↗

DEMONSTRATION OF A DATA-DRIVEN PHYSICS-BASED APPROACH FOR COMPUTATIONALLY EFFICIENT CFD PREDICTION OF TWO-PHASE BUBBLY FLOW

To realize efficient computational fluid dynamics (CFD) prediction of two-phase flow, a multi-scale physics-guided data-driven approach, Feature Similarity Measurement (FSM) technique was developed for error estimation in two-phase flow simulation using coarse-mesh CFD, to achieve a comparable accuracy as fine-mesh simulations with fast-running feature. By defining physics-guided parameters and variable gradients as physical features, FSM has the capability to capture the underlying local patterns in the coarse-mesh CFD simulation. Massive low-fidelity data and respective high-fidelity data are used to explore the underlying information relevant to the main simulation errors and the effects of phenomenological scaling. By learning from previous simulation data, a surrogate model using deep feedforward neural network (DFNN) can be developed and trained to estimate the simulation error of coarse-mesh CFD. In a demonstration case of two-phase bubbly flow, the DFNN model well captured and corrected the unphysical “peaks” in the velocity and void fraction profiles near the wall in the coarse-mesh configuration, even for extrapolative predictions. The research documented supports the feasibility of the physics-guided deep learning methods for coarse mesh CFD simulations which has a potential for the efficient industrial design.

42 ENGINEERING↗

Ecological Assembly Processes Are Coordinated between Bacterial and Viral Communities in Fractured Shale Ecosystems

The ecological drivers that concurrently act upon both a virus and its host and that drive community assembly are poorly understood despite known interactions between viral populations and their microbial hosts. Hydraulically fractured shale environments provide access to a closed ecosystem in the deep subsurface where constrained microbial and viral community assembly processes can be examined. Here, we used metagenomic analyses of time-resolved-produced fluid samples from two wells in the Appalachian Basin to track viral and host dynamics and to investigate community assembly processes. Hypersaline conditions within these ecosystems should drive microbial community structure to a similar configuration through time in response to common osmotic stress. However, viral predation appears to counterbalance this potentially strong homogeneous selection and pushes the microbial community toward undominated assembly. In comparison, while the viral community was also influenced by substantial undominated processes, it assembled, in part, due to homogeneous selection. When the overall assembly processes acting upon both these communities were directly compared with each other, a significant relationship was revealed, suggesting an association between microbial and viral community development despite differing selective pressures. These results reveal a potentially important balance of ecological dynamics that must be in maintained within this deep subsurface ecosystem in order for the microbial community to persist over extended time periods. More broadly, this relationship begins to provide knowledge underlying metacommunity development across trophic levels.

54 ENVIRONMENTAL SCIENCES↗

Mars Planetary Network for Human Exploration Era – Potential Challenges and Solutions

During 2016-2017, a study was conducted under the sponsorship of the NASA’s Space Communications and Navigation (SCaN) Program to investigate the deep space communications capacity taking into account the needs of all the present and envisioned future missions toward 2030s. It was soon recognized that planning for human exploration to Mars would impose certain unprecedent challenges, both fiscal and technical, to the current space communications paradigm. Targeting the assumed missions concepts, i.e., Crewed Mission to Phobos (CMTP) and Mars Short Stay Mission (MSSM), a Mars Planetary Network for the human exploration era has been formulated. The activity modeling and network traffic simulation/modeling we performed gave some insight into the technical challenges in space communications for the envisioned human Mars exploration era. Chief among the potential challenges are: (1) the high demand on the deep space network (DSN) assets for achieving the high-rate links, both return and forward, from Mars farthest/farther distance (up to 2.67 AU); (2) the need for resilient, persistent communication coverage for crewed vehicles, on surface and in orbits; (3) the significant period of outage for the Mars-Earth link due to superior solar conjunction; (4) the need for on-demand, simultaneous access to the proximity link by multiple vehicles and astronauts in the exploration zone; (5) the capability of determining precise, real-time, positions of surface vehicles and astronauts by the deep space habitat and/or other tele-operations entities. Solution space to each of the above challenges has been explored and analyzed in the context of the individual problem domain and, more importantly, in conjunction with that for the other challenges. This has led to an end-to-end definition of a Mars Planetary Network that would feature: (1) the fusion of deep space Ka-band and optical communications for achieving Mars-Earth high-rate links taking advantage of the optical/RF hybrid 8m/34m antennas in DSN; (2) the integrated application of the Multiple Spacecraft Per Antenna (MSPA) technique, for return link data acquisition, and the Multiple Uplink Per Antenna (MUPA) technique, for forward link data trasnmission, to reduce the number of 34m beam-wave guide (BWG) antennas needed for the era; (3) the integration of three, arrayed, 34m beam-wave guide (BWG) antennas, to provide a high G/T aperture, with the MSPA/MUPA techniques, and a dual “trunk link”approach to cut down the needed G/T -- hence, reducing the number of 34m antennas, relative to that in the single trunk approach by 50%; (4) the deployment of two areostationary/areosynchronous Mars relay orbiters; one of them could also function as (or be served by) a notional Deep Space Habitat (DSH); (5) the opportunistic deployment of a science orbiter in a Pioneer-6 type orbit, equidistant Mars/Earth, that could also serve as an intermediary relay during the Mars superior solar conjunction perod; (6) the existence of the multi-function Mars proximity link that provides the demand-assigned, multiple access (DAMA) capability; and (7) the provision of tracking observables, by leveraging on the planned Mars orbiting and surface infrastructure, to enable the in-situ navigation for surface and orbiting vehicles. This paper provides the description of the proposed Mars Planetary Network in the human exploration era, the trade-off analysis for the various alternative architectures, and the optimal solutions to the key challenges in defining this end-to-end network.

Cheung, Kar-Ming↗

Learning genetic perturbation effects with variational causal inference

Advances in sequencing technologies have enhanced the understanding of gene regulation in cells. In particular, Perturb-seq has enabled high-resolution profiling of the transcriptomic response to genetic perturbations at the single-cell level. This understanding has implications in functional genomics and potentially for identifying therapeutic targets. Various computational models have been developed to predict perturbational effects. While deep learning models excel at interpolating observed perturbational data, they tend to overfit in the lack of enough data and may not generalize well to unseen perturbations. In contrast, mechanistic models, such as linear causal models based on gene regulatory networks, hold greater potential for extrapolation, as they encapsulate regulatory information that can predict responses to unseen perturbations. However, their application has been limited to small studies due to overly simplistic assumptions, making them less effective in handling noisy, large-scale single-cell data. We propose a hybrid approach that combines a mechanistic causal model with variational deep learning, termed Single Cell Causal Variational Autoencoder (SCCVAE). The mechanistic model employs a learned regulatory network to represent perturbational changes as shift interventions that propagate through the learned network. SCCVAE integrates this mechanistic causal model into a variational autoencoder, generating rich, comprehensive transcriptomic responses. Our results indicate that SCCVAE exhibits superior performance over current state-of-the-art baselines for extrapolating to predict unseen perturbational responses. Additionally, for the observed perturbations, the latent space learned by SCCVAE allows for the identification of functional perturbation modules and simulation of single-gene knockdown experiments of varying penetrance, presenting a robust tool for interpreting and interpolating perturbational responses at the single-cell level.

59 BASIC BIOLOGICAL SCIENCES↗

Identification and widespread environmental distribution of a gene cassette implicated in anaerobic dichloromethane degradation

Anthropogenic activities and natural processes release dichloromethane (DCM, methylene chloride), a toxic chemical with substantial ozone-depleting capacity. Specialized anaerobic bacteria metabolize DCM; however, the genetic basis for this process has remained elusive. Comparative genomics of the three known anaerobic DCM-degrading bacterial species revealed a homologous gene cluster, designated the methylene chloride catabolism (mec) gene cassette, comprising 8–10 genes encoding proteins with 79.6%–99.7% amino acid identities. Functional annotation identified genes encoding a corrinoid-dependent methyltransferase system, and shotgun proteomics applied to two DCM-catabolizing cultures revealed high expression of proteins encoded on the mec gene cluster during anaerobic growth with DCM. In a DCM-contaminated groundwater plume, the abundance of mec genes strongly correlated with DCM concentrations (R 2 = 0.71–0.85) indicating their potential value as process-specific bioremediation biomarkers. mec gene clusters were identified in metagenomes representing peat bogs, the deep subsurface, and marine ecosystems including oxygen minimum zones (OMZs), suggesting a capacity for DCM degradation in diverse habitats. Here, the broad distribution of anaerobic DCM catabolic potential infers a role for DCM as an energy source in various environmental systems, and implies that the global DCM flux (i.e., the rate of formation minus the rate of consumption) might be greater than emission measurements suggest.

59 BASIC BIOLOGICAL SCIENCES↗

Feasibility Assessment of Magnetohydrodynamic Control for Aerocapture at Neptune

The Planetary Science Decadal Survey released in 2022 posed a mission to one of the Ice Giants as the top priority for flagship missions for NASA. However, current technologies limit the amount of scientific payload available for future Uranian and Neptunian missions due to the need for fuel for orbit insertion maneuvers. Thus, to maximize the scientific potential of future missions, aerocapture has been heavily researched. While aerocapture simulations using only aerodynamic control have proven enabling for capturing around Ice Giants like Neptune, the deep atmospheric pass requires an aeroshell with robust thermal protection systems (TPS). Magnetohydrodynamically controlled (MHD) aerocapture serves as a potential improvement to the limitations of both fully propulsive orbit insertion and aerodynamically controlled aerocapture. Using NASA tools for modeling planetary exploration missions, both the aerodynamic-only and magnetohydrodynamic aerocapture methods were simulated and compared for identical missions to an Ice Giant, with Neptune chosen as the target planet. After applying a guidance algorithm for both methods, the results showed that magnetohydrodynamics has not only the control authority to successfully capture around Neptune, but also the unique advantage of a shallower atmospheric pass, decreasing the maximum heat load and the required TPS mass.

Aerocapture↗

Harness the power of atomistic modeling and deep learning in biofuel separation

Biofuels offer a remarkable, sustainable energy source for a future of clean energy. The development of efficient biofuel separation plays a crucial role in achieving cost-effective utilization of biofuel. In this chapter, we provide an overview of the recent advancements in atomistic-level modeling and deep learning in the rational design of novel, efficient biofuel separation. The fundamental principles of quantum and statistical mechanics are covered in appropriate detail to highlight their underlying differences in theory. The methodologies of several molecular representations and deep learning algorithms applicable to biofuel separation are briefly demonstrated as well. The applications, successes, and risks of employing density functional theory, ab initio molecular dynamics, classical molecular dynamics, and deep learning are provided to showcase their recent accomplishments in biofuel separation as well as potential improvements in both methodology and application. Lastly, a vision for the future growth of these methods is illustrated.

deep learning, artificial intelligence, biofuels, ↗