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Opportunities and challenges in process modeling and simulation of electrochemical systems

Electrochemical technologies have garnered intense interest in both academic research and industrial applications due to their potential to increase energy efficiency and reduce carbon footprint. However, electrochemical process fundamentals have been absent from the chemical process simulators available to millions of chemical engineers worldwide. To expedite process research and development of electrochemical technologies in the chemical industry, it is imperative that essential electrochemical process fundamentals be incorporated into process simulators to support modeling and simulation of electrochemical processes. Here, this study examines three process fundamentals key to the research and development of electrochemical processes: electrochemical reaction kinetics, electrolyte thermodynamics, and heat and mass transfer. It further illustrates application of these process fundamentals with a case study modeling an electrochemical process for the conversion of acrylonitrile to adiponitrile. The modeling example highlights the roles of applied voltage on reaction rates, and electron flow rates on the performance of electrochemical processes. It suggests that the applied voltage and electron flow rates are two unique concepts that should be included in simulators for electrochemical processes.

09 BIOMASS FUELS

Advanced Earth-to-orbit propulsion technology program overview: Impact of civil space technology initiative

The NASA Earth-to-Orbit (ETO) Propulsion Technology Program is dedicated to advancing rocket engine technologies for the development of fully reusable engine systems that will enable space transportation systems to achieve low cost, routine access to space. The program addresses technology advancements in the areas of engine life extension/prediction, performance enhancements, reduced ground operations costs, and in-flight fault tolerant engine operations. The primary objective is to acquire increased knowledge and understanding of rocket engine chemical and physical processes in order to evolve more realistic analytical simulations of engine internal environments, to derive more accurate predictions of steady and unsteady loads, and using improved structural analyses, to more accurately predict component life and performance, and finally to identify and verify more durable advanced design concepts. In addition, efforts were focused on engine diagnostic needs and advances that would allow integrated health monitoring systems to be developed for enhanced maintainability, automated servicing, inspection, and checkout, and ultimately, in-flight fault tolerant engine operations.

Stephenson, Frank W., Jr.

Design Considerations for the Nuclear Thermal Rocket Element Environmental Simulator (NTREES)

Nuclear Thermal Rockets or NTR's have been suggested as a propulsion system option for vehicles traveling to the moon or Mars. These engines are capable of providing high thrust at specific impulses at least twice that of today s best chemical engines. The performance constraints on these engines are mainly the result of temperature limitations on the fuel coupled with a limited ability to withstand chemical attack by the hot hydrogen propellant. To operate at maximum efficiency, fuel forms are desired which can withstand the extremely hot, hostile environment characteristic of NTR operation for at least several hours. The simulation of such an environment would require an experimental device which could simultaneously approximate the power, flow, and temperature conditions which a nuclear fuel element (or partial element) would encounter during NTR operation. Such a simulation would allow detailed studies of the fuel behavior and hydrogen flow characteristics under reactor like conditions to be performed. The goal of these simulations would be directed toward expanding the performance envelope of NTR engines over that which was demonstrated during the Rover and NERVA nuclear rocket programs of the 1970's. Currently, such a simulator is nearing completion at the Marshall Space Flight Center, and will shortly be used in the future to evaluate a wide variety of he1 element designs and the materials of which they are constructed. This present work addresses the initial experimental objectives of the Nuclear Thermal Rocket Element Environmental Simulator or NTREES and some of the design considerations which were considered prior to and during its construction.

Emrich, Bill

NTREES Testing and Operations Status

Nuclear Thermal Rockets or NTR's have been suggested as a propulsion system option for vehicles traveling to the moon or Mars. These engines are capable of providing high thrust at specific impulses at least twice that of today's best chemical engines. The performance constraints on these engines are mainly the result of temperature limitations on the fuel coupled with a limited ability to withstand chemical attack by the hot hydrogen propellant. To operate at maximum efficiency, fuel forms are desired which can withstand the extremely hot, hostile environment characteristic of NTR operation for at least several hours. The simulation of such an environment would require an experimental device which could simultaneously approximate the power, flow, and temperature conditions which a nuclear fuel element (or partial element) would encounter during NTR operation. Such a simulation would allow detailed studies of the fuel behavior and hydrogen flow characteristics under reactor like conditions to be performed. Currently, the construction of such a simulator has been completed at the Marshall Space Flight Center, and will be used in the future to evaluate a wide variety of fuel element designs and the materials of which they are fabricated. This present work addresses the operational status of the Nuclear Thermal Rocket Element Environmental Simulator or NTREES and some of the design considerations which were considered prior to and during its construction.

Emrich, Bill

Modeling Fuel Droplets in RCS Engine Exhaust Plume

Thrusters are used to maneuver spacecraft in space. Spacecraft maneuvering and attitude control is achieved by accelerating the high temperature and pressure exhaust gases, which are the result of chemical combustion in the case of chemical engines, through the rocket nozzle. Following the end of the nozzle a plume is created containing combustion gases and high velocity droplets of unburnt propellant that with time can erode the surfaces it strikes. A simulation that can accurately model a thruster’s plume can help us reduce the erosion of components struck by the plume. The creation of this simulation can be broken into several parts, and this paper focuses on finding out what distribution of particles along a plane in the nozzle, where combustion can be assumed to be complete, creates the observed particle distribution in the plume. Findings show that unburnt droplets are mostly concentrated in the center of the nozzle or uniformly dispersed within the nozzle.

CFD

Modeling and Testing of Non-Nuclear, Highpower Simulated Nuclear Thermal Rocket Reactor Elements

When the President offered his new vision for space exploration in January of 2004, he said, "Our third goal is to return to the moon by 2020, as the launching point for missions beyond," and, "With the experience and knowledge gained on the moon, we will then be ready to take the next steps of space exploration: human missions to Mars and to worlds beyond." A human mission to Mars implies the need to move large payloads as rapidly as possible, in an efficient and cost-effective manner. Furthermore, with the scientific advancements possible with Project Prometheus and its Jupiter Icy Moons Orbiter (JIMO), (these use electric propulsion), there is a renewed interest in deep space exploration propulsion systems. According to many mission analyses, nuclear thermal propulsion (NTP), with its relatively high thrust and high specific impulse, is a serious candidate for such missions. Nuclear rockets utilize fission energy to heat a reactor core to very high temperatures. Hydrogen gas flowing through the core then becomes superheated and exits the engine at very high exhaust velocities. The combination of temperature and low molecular weight results in an engine with specific impulses above 900 seconds. This is almost twice the performance of the LOX/LH2 space shuttle engines, and the impact of this performance would be to reduce the trip time of a manned Mars mission from the 2.5 years, possible with chemical engines, to about 12-14 months.

Kirk, Daniel R.

The Benefits of Nuclear Thermal Propulsion (NTP) in an Evolvable Mars Campaign

NTR: High thrust high specific impulse (2 x LOXLH2chemical) engine uses high power density fission reactor with enriched uranium fuel as thermal power source. Reactor heat is removed using H2propellant which is then exhausted to produce thrust. Conventional chemical engine LH2tanks, turbopumps, regenerative nozzles and radiation-cooled shirt extensions used --NTR is next evolutionary step in high performance liquid rocket engines During the Rover program, a common fuel element tie tube design was developed and used in the design of the 50 klbf Kiwi-B4E (1964), 75 klbf Phoebus-1B (1967), 250 klbf Phoebus-2A (June 1968), then back down to the 25 klbf Pewee engine (Nov-Dec 1968) NASA and DOE are using this same approach: design, build, ground then flight test a small engine using a common fuel element that is scalable to a larger 25 klbf thrust engine needed for human missions

Nuclear thermal rocket

Process feasibility study in support of silicon material task 1

Results for process system properties, chemical engineering and economic analyses of the new technologies and processes being developed for the production of lower cost silicon for solar cells are presented. Analyses of process system properties are important for chemical materials involved in the several processes under consideration for semiconductor and solar cell grade silicon production. Major physical, thermodynamic and transport property data are reported for silicon source and processing chemical materials.

Yaws, C. L.

Space Life-Support Engineering Program

This report covers the seventeen months of work performed under an extended one year NASA University Grant awarded to Iowa State University to perform research on topics relating to the development of closed-loop long-term life support systems with the initial principal focus on space water management. In the first phase of the program, investigators from chemistry and chemical engineering with demonstrated expertise in systems analysis, thermodynamics, analytical chemistry and instrumentation, performed research and development in two major related areas; the development of low-cost, accurate, and durable sensors for trace chemical and biological species, and the development of unsteady-state simulation packages for use in the development and optimization of control systems for life support systems. In the second year of the program, emphasis was redirected towards concentrating on the development of dynamic simulation techniques and software and on performing a thermodynamic systems analysis, centered on availability or energy analysis, in an effort to begin optimizing the systems needed for water purification. The third year of the program, the subject of this report, was devoted to the analysis of the water balance for the interaction between humans and the life support system during space flight and exercise, to analysis of the cardiopulmonary systems of humans during space flight, and to analysis of entropy production during operation of the air recovery system during space flight.

Seagrave, Richard C.

What's so Hot About Formulated Synthetics?

The development of synthetic automotive engine oil is discussed. The history of synthetic lubricants, and of the additives required to compete in a market which developed by and for petroleum oils. Some examples of real data, and enlarged using heat transfer properties obtained by chemical engineering thermodynamic methods are shown. The prospects for future successes and ideas on the additives that would most help to bring them about are also presented.

Beerbower, A.

Project Exodus

A design for a manned Mars mission, PROJECT EXODUS is presented. PROJECT EXODUS incorporates the design of a hypersonic waverider, cargo ship and NIMF (nuclear rocket using indigenous Martian fuel) shuttle lander to safely carry out a three to five month mission on the surface of Mars. The cargo ship transports return fuel, return engine, surface life support, NIMF shuttle, and the Mars base to low Mars orbit (LMO). The cargo ship is powered by a nuclear electric propulsion (NEP) system which allows the cargo ship to execute a spiral trajectory to Mars. The waverider transports ten astronauts to Mars and back. It is launched from the Space Station with propulsion provided by a chemical engine and a delta velocity of 9 km/sec. The waverider performs an aero-gravity assist maneuver through the atmosphere of Venus to obtain a deflection angle and increase in delta velocity. Once the waverider and cargo ship have docked the astronauts will detach the landing cargo capsules and nuclear electric power plant and remotely pilot them to the surface. They will then descend to the surface aboard the NIMF shuttle. A dome base will be quickly constructed on the surface and the astronauts will conduct an exploratory mission for three to five months. They will return to Earth and dock with the Space Station using the waverider.

Bryant, Rodney

Solar Electric and Chemical Propulsion Technology Applications to a Titan Orbiter/Lander Mission

Several advanced propulsion technology options were assessed for a conceptual Titan Orbiter/Lander mission. For convenience of presentation, the mission was broken into two phases: interplanetary and Titan capture. The interplanetary phase of the mission was evaluated for an advanced Solar Electric Propulsion System (SEPS), while the Titan capture phase was evaluated for state-of-art chemical propulsion (NTO/Hydrazine), three advanced chemical propulsion options (LOX/Hydrazine, Fluorine/Hydrazine, high Isp mono-propellant), and advanced tank technologies. Hence, this study was referred to as a SEPS/Chemical based option. The SEPS/Chemical study results were briefly compared to a 2002 NASA study that included two general propulsion options for the same conceptual mission: an all propulsive based mission and a SEPS/Aerocapture based mission. The SEP/Chemical study assumed identical science payload as the 2002 NASA study science payload. The SEPS/Chemical study results indicated that the Titan mission was feasible for a medium launch vehicle, an interplanetary transfer time of approximately 8 years, an advanced SEPS (30 kW), and current chemical engine technology (yet with advanced tanks) for the Titan capture. The 2002 NASA study showed the feasibility of the mission based on a somewhat smaller medium launch vehicle, an interplanetary transfer time of approximately 5.9 years, an advanced SEPS (24 kW), and advanced Aerocapture based propulsion technology for the Titan capture. Further comparisons and study results were presented for the advanced chemical and advanced tank technologies.

Cupples, Michael

Advanced physical-chemical life support systems research

A proposed NASA space research and technology development program will provide adequate data for designing closed loop life support systems for long-duration manned space missions. This program, referred to as the Pathfinder Physical-Chemical Closed Loop Life Support Program, is to identify and develop critical chemical engineering technologies for the closure of air and water loops within the spacecraft, surface habitats or mobility devices. Computerized simulation can be used both as a research and management tool. Validated models will guide the selection of the best known applicable processes and in the development of new processes. For the integration of the habitat system, a biological subsystem would be introduced to provide food production and to enhance the physical-chemical life support functions on an ever-increasing basis.

Evanich, Peggy L.

Fuzzy simulation in concurrent engineering

Concurrent engineering is becoming a very important practice in manufacturing. A problem in concurrent engineering is the uncertainty associated with the values of the input variables and operating conditions. The problem discussed in this paper concerns the simulation of processes where the raw materials and the operational parameters possess fuzzy characteristics. The processing of fuzzy input information is performed by the vertex method and the commercial simulation packages POLYMATH and GEMS. The examples are presented to illustrate the usefulness of the method in the simulation of chemical engineering processes.

Kraslawski, A.

A hydrogen-oxygen rocket engine coolant passage design program (RECOP) for fluid-cooled thrust chambers and nozzles

The design of coolant passages in regeneratively cooled thrust chambers is critical to the operation and safety of a rocket engine system. Designing a coolant passage is a complex thermal and hydraulic problem requiring an accurate understanding of the heat transfer between the combustion gas and the coolant. Every major rocket engine company has invested in the development of thrust chamber computer design and analysis tools; two examples are Rocketdyne's REGEN code and Aerojet's ELES program. In an effort to augment current design capabilities for government and industry, the NASA Lewis Research Center is developing a computer model to design coolant passages for advanced regeneratively cooled thrust chambers. The RECOP code incorporates state-of-the-art correlations, numerical techniques and design methods, certainly minimum requirements for generating optimum designs of future space chemical engines. A preliminary version of the RECOP model was recently completed and code validation work is in progress. This paper introduces major features of RECOP and compares the analysis to design points for the first test case engine; the Pratt & Whitney RL10A-3-3A thrust chamber.

Tomsik, Thomas M.

Development of an electrostatic propulsion engine using sub-micron powders as the reaction mass

Asteroid sample return missions would benefit from development of an improved rocket engine. Chemical rockets achieve their large thrust with high mass consumption rate (dm/dt) but low exhaust velocity; therefore, a large fraction of their total mass is fuel. Present day ion thrusters are characterized by high exhaust velocity, but low dm/dt; thus, they are inherently low thrust devices. However, their high exhausy velocity is poorly matched to typical mission requirements and therefore, wastes energy. A better match would be intermediate between the two forms of propulsion. This could be achieved by electrostatically accelerating solid powder grains, raising the possibility that interplanetary material could be processed to use as reaction mass. An experiment to study the charging properties of sub-micron sized powder grains is described. If a suitable material can be identified, then it could be used as the reaction mass in an electrostatic propulsion engine. The experiment employs a time of flight measurement to determine the exhaust velocity (v) of various negatively charged powder grains that were charged and accelerated in a simple device. The purpose is to determine the charge to mass ratio that can be sustained for various substances. In order to be competitive with present day ion thrusters, a specific impulse (v/g) of 3000 to 5000 seconds is required. Preliminary results are presented. More speculatively, there are some mission profiles that would benefit from collection of reaction mass at the remote asteroid site. Experiments that examine the generation of sub-micron clusters by electrostatic self-disruption of geologically derived material are planned.

Herbert, F.

RESOLVE Project

The RESOLVE project is a lunar prospecting mission whose primary goal is to characterize water and other volatiles in lunar regolith. The Lunar Advanced Volatiles Analysis (LAVA) subsystem is comprised of a fluid subsystem that transports flow to the gas chromatograph- mass spectrometer (GC-MS) instruments that characterize volatiles and the Water Droplet Demonstration (WDD) that will capture and display water condensation in the gas stream. The LAVA Engineering Test Unit (ETU) is undergoing risk reduction testing this summer and fall within a vacuum chamber to understand and characterize C!Jmponent and integrated system performance. Ray will be assisting with component testing of line heaters, printed circuit heaters, pressure transducers, temperature sensors, regulators, and valves in atmospheric and vacuum environments. He will be developing procedures to guide these tests and test reports to analyze and draw conclusions from the data. In addition, he will gain experience with preparing a vacuum chamber with fluid and electrical connections. Further testing will include integrated testing of the fluid subsystem with the gas supply system, near-infrared spectrometer, WDD, Sample Delivery System, and GC-MS in the vacuum chamber. This testing will provide hands-on exposure to a flight forward spaceflight subsystem, the processes associated with testing equipment in a vacuum chamber, and experience working in a laboratory setting. Examples of specific analysis Ray will conduct include: pneumatic analysis to calculate the WOO's efficiency at extracting water vapor from the gas stream to form condensation; thermal analysis of the conduction and radiation along a line connecting two thermal masses; and proportional-integral-derivative (PID) heater control analysis. In this Research and Technology environment, Ray will be asked to problem solve real-time as issues arise. Since LAVA is a scientific subsystem, Ray will be utilizing his chemical engineering background to operate the near-infrared spectrometer and GC-MS instruments during ETU testing. Ray will be working with Modified Commercial off the Shelf (MCOTS) instruments and characterizing their analytical behavior for optimization. Ray will be offered the opportunity to suggest testing modifications or configuration changes at any time to improve the experimental effectiveness. He will gain many skills needed for working in a technical team setting requiring flexibility and critical thinking.

Parker, Ray O.

Post synthetic amine functionalization of MOF-808 for CO 2 sorption via ligand exchange and Michael addition

Post synthetic modification of metal organic frameworks presents a viable route for amine functionalization which can significantly enhance CO 2 sorption capacity. We present a facile means of amine incorporation using limited synthetic steps and low-cost reagents that results in a high density of primary alkyl amines distributed through a zirconium-based metal organic framework (MOF). Both the MOF synthesis and the post synthetic modification take place under aqueous conditions and result in strongly bound molecular amines available for sorbate interaction throughout the MOF pores. Furthermore, this amine incorporation protocol results in a significantly increased CO 2 capacity compared with the unmodified MOF-808. Specifically, CO 2 isotherms collected at 298 K for the unmodified MOF-808 show uptakes of 0.06, 0.2, and 1.2 mmol/g at 4, 15, and 100 kPa, respectively, which can be compared with 0.3, 0.7, and 2.5 mmol/g for the glycine grafted MOF-808 and 0.5, 0.9, and 2.3 mmol/g for ethylenediamine grafted MOF-808.

Amine sorbent