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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Estimating the Loss of Crew and Loss of Mission for Crew Spacecraft

Once the US Space Shuttle retires in 2011, the Russian Soyuz Launcher and Soyuz Spacecraft will comprise the only means for crew transportation to and from the International Space Station (ISS). The U.S. Government and NASA have contracted for crew transportation services to the ISS with Russia. The resulting implications for the US space program including issues such as astronaut safety must be carefully considered. Are the astronauts and cosmonauts safer on the Soyuz than the Space Shuttle system? Is the Soyuz launch system more robust than the Space Shuttle? The Soyuz launcher has been in operation for over 40 years. There have been only two loss of life incidents and two loss of mission incidents. Given that the most recent incident took place in 1983, how do we determine current reliability of the system? Do failures of unmanned Soyuz rockets impact the reliability of the currently operational man-rated launcher? Does the Soyuz exhibit characteristics that demonstrate reliability growth and how would that be reflected in future estimates of success? NASA s next manned rocket and spacecraft development project will have to meet the Agency Threshold requirements set forth by NASA. The reliability targets are currently several times higher than the Shuttle and possibly even the Soyuz. Can these targets be compared to the reliability of the Soyuz to determine whether they are realistic and achievable? To help answer these questions this paper will explore how to estimate the reliability of the Soyuz Launcher/Spacecraft system, compare it to the Space Shuttle, and its potential impacts for the future of manned spaceflight. Specifically it will look at estimating the Loss of Crew (LOC) and Loss of Mission (LOM) probability using historical data, reliability growth, and Probabilistic Risk Assessment techniques used to generate these numbers.

Lutomski, Michael G.↗
NASA NTRS2019

Maintaining Skeletal Health During the Mission to Mars

Understanding how the effects of long-duration spaceflight (~6-months) might increase fracture risk in the younger-aged, physically-fit astronaut is challenging. Most of our skeletal data have been acquired from long-duration astronauts, crewmembers who typically serve on 120-180 day missions aboard the International Space Station (ISS). Astronaut biomedical data are predominantly 2-d measurements from DXA scans because this is a required clinical test at Johnson Space Center. Data from these clinical tests, and some data from research studies, are what NASA evaluates to define a risk for fracture in astronauts, both during a mission and long-term health. To date, the agency considers the risk for fracture during spaceflight to be of high (severe) consequence but of low probability (<0.1%) while the risk for fracture in during long-term health to be of medium consequence (interventions available) and medium probability (<1%). These risks are considered acceptable. Notably, there are minimal data to suggest that postflight fractures in long-duration astronauts are directly due to spaceflight exposure. Analyses by NASA epidemiologists and by biomedical engineers suggest that postflight fracture incidence in astronauts is consistent with a physically-active terrestrial population with no exposure to spaceflight. The epidemiological data to-date may be considered insufficient (low # and younger-aged subjects, limited follow-up time) to assess a fracture risk with reliability. In the absence of fracture evidence to substantiate a risk, it may be more useful to maintain astronauts at baseline (preflight) level of skeletal health during a mission. This lecture will present data from astronauts that affirms that 1) the maintenance of skeletal health during the future 3-year Mars mission will require an anti-resorptive therapy and 2) the risk for fracture during long-term health cannot be defined by the DXA clinical test alone.

Sibonga, Jean↗
NASA NTRS2024

Evaluation of Aluminum Polymer Capacitors for Space Applications

Layered aluminum polymer capacitors (APC) may be viable replacements to currently used chip tantalum capacitors due to their lower ESR, weight, and smaller size. So far, there is a lack of information regarding the reliability of these parts. Available technical literature is mostly related to the effect of humidity. Although APCs have a limited moisture resistance, it may be contained to the level sufficient for space applications. This work analyzes construction and characteristics of seven types of commercial APCs manufactured by four vendors and rated to voltages from 6.3 to 35 V were analyzed. Their reliability under environmental stresses and highly accelerated life tests was assessed in the range of temperatures and voltages to determine reliability acceleration factors. For this purpose, characteristics of the parts, including breakdown voltages, the level of anomalous charging currents (ACC), capacitance, DF, ESR and leakage currents were measured in the process of storage at high-temperatures (from 100 to 150 °C) and high humidity at 85 °C. Monitored highly accelerated life tests have been carried out at temperatures of 85 °C and 125 °C and voltages varying from 1.2 to 1.9 times the rated voltage. Degradation processes and reliability of APCs have been compared to polymer tantalum capacitors.

Alexander A Teverovsky↗
NASA NTRS2006

Structural Requirements for the Space Propulsion Engine Systems

In January 2004, the National Aeronautics and Space Administration (NASA) was given a vision for Space Exploration by President Bush, setting our sight on a bold new path to go back to the Moon, then to Mars and beyond. As NASA gets ready to meet the vision set by President Bush, failures are not an option. Reliability of the propulsion engine systems will play an important role in establishing an overall safe and reliable operation of these new space systems. A new standard, NASA-STD-5012, Strength and Life Assessment for Space Propulsion System Engines, has been developed to provide structural requirements for assessment of the propulsion systems engine. This standard is a complement to the current NASA-wide standard NASA-STD-5001, Structural Design and Test Factors of Safety for Spaceflight Hardware, which excluded the requirement for the engine systems (rotatory structures) along with pressure vessels. As developed, this document builds on the heritage of the multiple industrial standards related to strength and life assessment of the structures. For assuring a safe and reliable operation of a product and/or mission, establishing a set of structural assessment requirements is a key ingredient. Hence, a concentrated effort was made to improve the requirements where there are known lessons learned during the design, test, and operation phases of the Space Shuttle Main Engine (SSME) and other engine development programs. Requirements delineated in this standard are also applicable for the reusable and/or human missions. It shall be noted that "reliability of a system cannot be tested and inspected but can only be achieved if it is first designed into a system." Hence, these strength and life assessment requirements for the space propulsion system engines shall be used along with other good engineering practices, requirements, and policies.

Aggarwal, Pravin K.↗
NASA NTRS2013

Robust Platinum Resistor Thermometer (PRT) Sensors and Reliable Bonding for Space Missions

Platinum resistance thermometers (PRTs) provide accurate temperature measurements over a wide temperature range and are used extensively on space missions due to their simplicity and linearity. A standard on spacecraft, PRTs are used to provide precision temperature control and vehicle health assessment. This paper reviews the extensive reliability testing of platinum resistor thermometer sensors (PRTs) and bonding methods used on the Mars Science Laboratory (MSL) mission and for the upcoming Soil Moisture Active Passive (SMAP) mission. During the Mars Exploration Rover (MER) mission, several key, JPL-packaged PRTs failed on those rovers prior to and within 1-Sol of landing due to thermally induced stresses. Similar failures can be traced back to other JPL missions dating back thirty years. As a result, MSL sought out a PRT more forgiving to the packaging configurations used at JPL, and extensively tested the Honeywell HRTS-5760-B-U-0-12 sensor to successfully demonstrate suitable robustness to thermal cycling. Specifically, this PRT was cycled 2,000 times, simulating three Martian winters and summers. The PRTs were bonded to six substrate materials (Aluminum 7050, treated Magnesium AZ231-B, Stainless Steel 304, Albemet, Titanium 6AL4V, and G-10), using four different aerospace adhesives--two epoxies and two silicones--that conformed to MSL's low out-gassing requirements. An additional epoxy was tested in a shorter environmental cycling test, when the need for a different temperature range adhesive was necessary for mobility and actuator hardware late in the fabrication process. All of this testing, along with electrostatic discharge (ESD) and destructive part analyses, demonstrate that this PRT is highly robust, and not subject to the failure of PRTs on previous missions. While there were two PRTs that failed during fabrication, to date there have been no in-flight PRT failures on MSL, including those on the Curiosity rover. Since MSL, the sensor has gone through a change in construction such that the manufacturer significantly restricts the minimum temperature. However, significant subsequent testing was performed with this new version of the part to show that it indeed is still robust to at least Mars minimum temperatures of -135(sup o)C. The additional completed testing will be described. This work has resulted in a successful sensor package qualification and a reliable bonding method suitable for use over large temperature extremes.

dectector↗
NASA NTRS2013

Robust Platinum Resistor Thermometer (PRT) Sensors and Reliable Bonding for Space Missions

Platinum resistance thermometers (PRTs) provide accurate temperature measurements over a wide temperature range and are used extensively on space missions due to their simplicity and linearity. A standard on spacecraft, PRTs are used to provide precision temperature control and vehicle health assessment. This paper reviews the extensive reliability testing of platinum resistor thermometer sensors (PRTs) and bonding methods used on the Mars Science Laboratory (MSL) mission and for the upcoming Soil Moisture Active Passive (SMAP) mission. During the Mars Exploration Rover (MER) mission, several key, JPL-packaged PRTs failed on those rovers prior to and within 1-Sol of landing due to thermally induced stresses. Similar failures can be traced back to other JPL missions dating back thirty years. As a result, MSL sought out a PRT more forgiving to the packaging configurations used at JPL, and extensively tested the Honeywell HRTS-5760-B-U-0-12 sensor to successfully demonstrate suitable robustness to thermal cycling. Specifically, this PRT was cycled 2,000 times, simulating three Martian winters and summers. The PRTs were bonded to six substrate materials (Aluminum 7050, treated Magnesium AZ231-B, Stainless Steel 304, Albemet, Titanium 6AL4V, and G-10), using four different aerospace adhesives--two epoxies and two silicones--that conformed to MSL's low out-gassing requirements. An additional epoxy was tested in a shorter environmental cycling test, when the need for a different temperature range adhesive was necessary for mobility and actuator hardware late in the fabrication process. All of this testing, along with electrostatic discharge (ESD) and destructive part analyses, demonstrate that this PRT is highly robust, and not subject to the failure of PRTs on previous missions. While there were two PRTs that failed during fabrication, to date there have been no in-flight PRT failures on MSL, including those on the Curiosity rover. Since MSL, the sensor has gone through a change in construction such that the manufacturer significantly restricts the minimum temperature. However, significant subsequent testing was performed with this new version of the part to show that it indeed is still robust to at least Mars minimum temperatures of -135 degrees Centigrade. The additional completed testing will be described. This work has resulted in a successful sensor package qualification and a reliable bonding method suitable for use over large temperature extremes

Platinum Resistor Thermometer (PRT)↗
NASA NTRS1994

Develop advanced nonlinear signal analysis topographical mapping system

The Space Shuttle Main Engine (SSME) has been undergoing extensive flight certification and developmental testing, which involves some 250 health monitoring measurements. Under the severe temperature, pressure, and dynamic environments sustained during operation, numerous major component failures have occurred, resulting in extensive engine hardware damage and scheduling losses. To enhance SSME safety and reliability, detailed analysis and evaluation of the measurements signal are mandatory to assess its dynamic characteristics and operational condition. Efficient and reliable signal detection techniques will reduce catastrophic system failure risks and expedite the evaluation of both flight and ground test data, and thereby reduce launch turn-around time. The basic objective of this contract are threefold: (1) develop and validate a hierarchy of innovative signal analysis techniques for nonlinear and nonstationary time-frequency analysis. Performance evaluation will be carried out through detailed analysis of extensive SSME static firing and flight data. These techniques will be incorporated into a fully automated system; (2) develop an advanced nonlinear signal analysis topographical mapping system (ATMS) to generate a Compressed SSME TOPO Data Base (CSTDB). This ATMS system will convert tremendous amount of complex vibration signals from the entire SSME test history into a bank of succinct image-like patterns while retaining all respective phase information. High compression ratio can be achieved to allow minimal storage requirement, while providing fast signature retrieval, pattern comparison, and identification capabilities; and (3) integrate the nonlinear correlation techniques into the CSTDB data base with compatible TOPO input data format. Such integrated ATMS system will provide the large test archives necessary for quick signature comparison. This study will provide timely assessment of SSME component operational status, identify probable causes of malfunction, and indicate feasible engineering solutions. The final result of this program will yield an ATMS system of nonlinear and nonstationary spectral analysis software package integrated with the Compressed SSME TOPO Data Base (CSTDB) on the same platform. This system will allow NASA engineers to retrieve any unique defect signatures and trends associated with different failure modes and anomalous phenomena over the entire SSME test history across turbo pump families.

Source record↗
NASA NTRS1993

Develop advanced nonlinear signal analysis topographical mapping system

The SSME has been undergoing extensive flight certification and developmental testing, which involves some 250 health monitoring measurements. Under the severe temperature pressure, and dynamic environments sustained during operation, numerous major component failures have occurred, resulting in extensive engine hardware damage and scheduling losses. To enhance SSME safety and reliability, detailed analysis and evaluation of the measurements signal are mandatory to assess its dynamic characteristics and operational condition. Efficient and reliable signal detection techniques will reduce catastrophic system failure risks and expedite the evaluation of both flight and ground test data, and thereby reduce launch turn-around time. The basic objective of this contract are threefold: (1) Develop and validate a hierarchy of innovative signal analysis techniques for nonlinear and nonstationary time-frequency analysis. Performance evaluation will be carried out through detailed analysis of extensive SSME static firing and flight data. These techniques will be incorporated into a fully automated system. (2) Develop an advanced nonlinear signal analysis topographical mapping system (ATMS) to generate a Compressed SSME TOPO Data Base (CSTDB). This ATMS system will convert tremendous amounts of complex vibration signals from the entire SSME test history into a bank of succinct image-like patterns while retaining all respective phase information. A high compression ratio can be achieved to allow the minimal storage requirement, while providing fast signature retrieval, pattern comparison, and identification capabilities. (3) Integrate the nonlinear correlation techniques into the CSTDB data base with compatible TOPO input data format. Such integrated ATMS system will provide the large test archives necessary for a quick signature comparison. This study will provide timely assessment of SSME component operational status, identify probable causes of malfunction, and indicate feasible engineering solutions. The final result of this program will yield an ATMS system of nonlinear and nonstationary spectral analysis software package integrated with the Compressed SSME TOPO Data Base (CSTDB) on the same platform. This system will allow NASA engineers to retrieve any unique defect signatures and trends associated with different failure modes and anomalous phenomena over the entire SSME test history across turbo pump families.

Jong, Jen-Yi↗
NASA NTRS1975

Designing robots for industrial environments

Environmental hazards to industrial robots are summarized. The inherent reliability of the design of the Unimate robot is assessed and the data used in a management system to bring the reliability performance up to a level nearing what is theoretically available. The design is shown to be capable of a mean time between failure of 400 hours and an average up time of 98%. Specific design decisions made in view of application requirements are explored.

Source record↗
NASA NTRS1996

Conversion-Integration of MSFC Nonlinear Signal Diagnostic Analysis Algorithms for Realtime Execution of MSFC's MPP Prototype System

NASA's advanced propulsion system Small Scale Magnetic Disturbances/Advanced Technology Development (SSME/ATD) has been undergoing extensive flight certification and developmental testing, which involves large numbers of health monitoring measurements. To enhance engine safety and reliability, detailed analysis and evaluation of the measurement signals are mandatory to assess its dynamic characteristics and operational condition. Efficient and reliable signal detection techniques will reduce the risk of catastrophic system failures and expedite the evaluation of both flight and ground test data, and thereby reduce launch turn-around time. During the development of SSME, ASRI participated in the research and development of several advanced non- linear signal diagnostic methods for health monitoring and failure prediction in turbomachinery components. However, due to the intensive computational requirement associated with such advanced analysis tasks, current SSME dynamic data analysis and diagnostic evaluation is performed off-line following flight or ground test with a typical diagnostic turnaround time of one to two days. The objective of MSFC's MPP Prototype System is to eliminate such 'diagnostic lag time' by achieving signal processing and analysis in real-time. Such an on-line diagnostic system can provide sufficient lead time to initiate corrective action and also to enable efficient scheduling of inspection, maintenance and repair activities. The major objective of this project was to convert and implement a number of advanced nonlinear diagnostic DSP algorithms in a format consistent with that required for integration into the Vanderbilt Multigraph Architecture (MGA) Model Based Programming environment. This effort will allow the real-time execution of these algorithms using the MSFC MPP Prototype System. ASRI has completed the software conversion and integration of a sequence of nonlinear signal analysis techniques specified in the SOW for real-time execution on MSFC's MPP Prototype. This report documents and summarizes the results of the contract tasks; provides the complete computer source code; including all FORTRAN/C Utilities; and all other utilities/supporting software libraries that are required for operation.

Jong, Jen-Yi↗
DOE OSTI2023

Opportunities and Challenges for Remote Microreactor Operations

The nuclear industry is developing new advanced reactor technologies, and many companies are embracing this advancement by pursuing the development of microreactors. The term microreactor generally refers to a nuclear reactor with an operating power of 20 MW or less. The power range of microreactors makes them appealing for many use cases, such as powering remote communities, mining sites, and military bases. Most of the microreactor designs being pursued will incorporate remote facility operations into the final product. However, no framework has yet been developed to determine what remote operations systems require for reliable, resilient, and secure operation of a microreactor. This work identifies the challenges unique to remote operations and monitoring for microreactors specifically regarding instrumentation and control, communication methods, regulatory requirements, and operational policies. The types of commands and sensor measurements that must be transmitted between the facilities as well as methods for verifying the trustworthiness of these signals are assessed. This work evaluates the security, reliability, and performance requirements that must be met when considering the selection of communication hardware and protocols for use in remote operations. Also, an assessment was performed to study how remote operations fit within current regulatory requirements and what may need to be updated in regulatory policy to allow for remote operation. Finally, the operational contingencies unique to remote operations that must be in place for response to abnormal events are identified. This paper details these challenges and research opportunities to provide a foundation for the design of remote operation systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1994

Reliability analysis in the Office of Safety, Environmental, and Mission Assurance (OSEMA)

The technical personnel in the SEMA office are working to provide the highest degree of value-added activities to their support of the NASA Langley Research Center mission. Management perceives that reliability analysis tools and an understanding of a comprehensive systems approach to reliability will be a foundation of this change process. Since the office is involved in a broad range of activities supporting space mission projects and operating activities (such as wind tunnels and facilities), it was not clear what reliability tools the office should be familiar with and how these tools could serve as a flexible knowledge base for organizational growth. Interviews and discussions with the office personnel (both technicians and engineers) revealed that job responsibilities ranged from incoming inspection to component or system analysis to safety and risk. It was apparent that a broad base in applied probability and reliability along with tools for practical application was required by the office. A series of ten class sessions with a duration of two hours each was organized and scheduled. Hand-out materials were developed and practical examples based on the type of work performed by the office personnel were included. Topics covered were: Reliability Systems - a broad system oriented approach to reliability; Probability Distributions - discrete and continuous distributions; Sampling and Confidence Intervals - random sampling and sampling plans; Data Analysis and Estimation - Model selection and parameter estimates; and Reliability Tools - block diagrams, fault trees, event trees, FMEA. In the future, this information will be used to review and assess existing equipment and processes from a reliability system perspective. An analysis of incoming materials sampling plans was also completed. This study looked at the issues associated with Mil Std 105 and changes for a zero defect acceptance sampling plan.

Kauffmann, Paul J.↗
DOE OSTI2024

Opportunities, Challenges, and Research Needs for Remote Microreactor Operations

As the nuclear industry develops new advanced reactor technologies, many companies are embracing this advancement by pursuing the development of microreactors. The term microreactor generally refers to a nuclear reactor with an operating power of 20 MW(thermal) or less. The power range of microreactors makes them appealing for many use cases, such as powering remote communities, mining sites, and military bases. Most of the microreactor designs being pursued are expected to incorporate remote facility operations into the final product. However, no framework has yet been developed to determine what remote operations systems require for reliable, resilient, and secure operation of a microreactor. Here, this work identifies the research needs for challenges that are unique to remote operations and monitoring for microreactors, specifically regarding instrumentation and control, communication methods, regulatory requirements, and operational policies. The types of commands and sensor measurements that must be transmitted between the facilities, as well as methods for verifying the trustworthiness of these signals, are assessed. This work evaluates the security, reliability, and performance requirements that must be met when considering the selection of communication hardware and protocols for use in remote operations. Also, an assessment was performed to study how remote operations fit within current regulatory requirements and what may need to be updated in regulatory policy to allow for remote operation. Finally, the operational contingencies unique to remote operations that must be in place for responses to abnormal events are identified. This paper identifies the challenges and research opportunities within the areas of importance for the design of remote operation systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRSDate not supplied

Assessing Hot Fire Data with WinPlot

Development and certification of liquid engine systems for human spaceflight missions requires exhaustive analysis to meet the NASA’s requirements for engine health, reliability, and performance. The techniques used to assess requirement conformance and test-to-test engine health and performance pose many unique challenges including the unusually large scale of data, complex component and system analysis, and rigorous engineering judgement standards. To address these challenges, NASA Marshall Space Flight Center’s Engine Systems branch has developed and maintained a robust software suite and operational processes that satisfy programmatic requirements levied on engines and the 7 Elements of Flight Rationale. Analysis at a systems level includes subsystem assessment of components such as turbomachinery and combustion devices as well as structural and fluid dynamics and transient and steady-state assessment at a systems level. Some of the most important tools to accomplish this analysis are automated script databases, creation of historical and statistical comparisons, and parameters calculated at the full data rate. These tools greatly simplify the crucial processes of anomaly investigation, limit monitoring, health assessment, and timely communication of key conclusions drawn from hot fire testing and flight data analysis.

J. Davis Hunter↗
NASA NTRS1986

Stability, reliability and cross-mode correlations of tests in a recommended 8-minute performance assessment battery

A need exists for an automated performance test system to study drugs, agents, treatments, and stresses of interest to the aviation, space, and environmental medical community. The purpose of this present study is to evaluate tests for inclusion in the NASA-sponsored Automated Performance Test System (APTS). Twenty-one subjects were tested over 10 replications with tests previously identified as good candidates for repeated-measure research. The tests were concurrently administered in paper-and-pencil and microcomputer modes. Performance scores for the two modes were compared. Data from trials 1 to 10 were examined for indications of test stability and reliability. Nine of the ten APT system tests achieved stability. Reliabilities were generally high. Cross-correlation of microbased tests with traditional paper-and-pencil versions revealed similarity of content within tests in the different modes, and implied at least three cognition and two motor factors. This protable, inexpensive, rugged, computerized battery of tests is recommended for use in repeated-measures studies of environmental and drug effects on performance. Identification of other tests compatible with microcomputer testing and potentially capable of tapping previously unidentified factors is recommended. Documentation of APTS sensitivity to environmental agents is available for more than a dozen facilities and is reported briefly. Continuation of such validation remains critical in establishing the efficacy of APTS tests.

Wilkes, R. L.↗
DOE OSTI2022

Quantitative evaluation of common cause failures in high safety-significant safety-related digital instrumentation and control systems in nuclear power plants

Digital instrumentation and control (DI&C) systems at nuclear power plants (NPPs) have many advantages over analog systems. They are proven to be more reliable, cheaper, and easier to maintain given obsolescence of analog components. However, they also pose new engineering and technical challenges, such as possibility of common cause failures (CCFs) unique to digital systems. Here this paper proposes a Platform for Risk Assessment of DI&C (PRADIC) that is developed by Idaho National Laboratory (INL). A methodology for evaluation of software CCFs in high safety-significant safety-related DI&C systems of NPPs was developed as part of the framework. The framework integrates three stages of a typical risk assessment—qualitative hazard analysis and quantitative reliability and consequence analyses. The quantified risks compared with respective acceptance criteria provide valuable insights for system architecture alternatives allowing design optimization in terms of risk reduction and cost savings. A comprehensive case study performed to demonstrate the framework's capabilities is documented here in this paper. Results show that the PRADIC is a powerful tool capable to identify potential digital-based CCFs, estimate their probabilities, and evaluate their impacts on system and plant safety.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Method of information entropy for convergence assessment of molecular dynamics simulations

The lack of a reliable method to evaluate the convergence of molecular dynamics simulations has contributed to discrepancies in different areas of molecular dynamics. Here, the method of information entropy is introduced to molecular dynamics for stationarity assessment. The Shannon information entropy formalism is used to monitor the convergence of the atom motion to a steady state in a continuous spatial domain and is also used to assess the stationarity of calculated multidimensional fields such as the temperature field in a discrete spatial domain. It is demonstrated in this work that monitoring the information entropy of the atom position matrix provides a clear indicator of reaching steady state in radiation damage simulations, non-equilibrium molecular dynamics thermal conductivity computations, and simulations of Poiseuille and Couette flow in nanochannels. A main advantage of the present technique is that it is non-local and relies on fundamental quantities available in all molecular dynamics simulations. Unlike monitoring average temperature, the technique is applicable to simulations that conserve total energy such as reverse non-equilibrium molecular dynamics thermal conductivity computations and to simulations where energy dissipates through a boundary as in radiation damage simulations. The method is applied to simulations of iron using the Tersoff/ZBL splined potential, silicon using the Stillinger–Weber potential, and to Lennard–Jones fluid. Its applicability to both solids and fluids shows that the technique has potential for generalization to other areas in molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗