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At least 127 records · Page 7

Policy-based secure communication with automatic key management for industrial control and automation systems

A method includes generating at least one access vector associated with a specified device in an industrial process control and automation system. The specified device has one of multiple device roles. The at least one access vector is generated based on one or more communication policies defining communications between one or more pairs of devices roles in the industrial process control and automation system, where each pair of device roles includes the device role of the specified device. The method also includes providing the at least one access vector to at least one of the specified device and one or more other devices in the industrial process control and automation system in order to control communications to or from the specified device.

47 OTHER INSTRUMENTATION↗

Special Analyses for the Hanford Integrated Disposal Facility Performance Assessment - 20102

In 2014, the Department of Energy (DOE) Office of River Protection and its contractors began to develop a performance assessment for the near-surface disposal of low-level and mixed low-level waste at the Hanford Site's Integrated Disposal Facility (IDF). The IDF is a doubly-lined landfill that was constructed between 2004 and 2006 to be the disposal facility for the vitrified low-activity waste that will be produced at the Waste Treatment and Immobilization Plant (WTP). IDF is also expected to receive solid secondary waste produced at the WTP and other solid wastes from site activities. The IDF has been in a preoperational state awaiting authorization from DOE and a RCRA permit modification from the State of Washington Department of Ecology to receive waste. Both the Disposal Authorization Statement and permit modification require a performance assessment demonstrating that the system of engineered and natural features will limit releases of radionuclides and hazardous chemicals from the IDF and be protective of human health and the environment. The simulated duration is 10,000 years. Based on the analyses presented in the 2017 Integrated Disposal Facility Performance Assessment, DOE issued a conditional Operating Disposal Authorization Statement for the IDF in June 2018. The long-term performance of the IDF to be protective of human health and the environment was evaluated under the requirements of DOE Order 435.1, Radioactive Waste Management. Computer simulations were performed to evaluate whether or not the IDF would comply with DOE requirements. In the time that has passed since the performance assessment was approved by DOE, new information has been discovered that had not been considered in the performance assessment. Since this new information has not been evaluated, the potential impact of the changes have not been taken into consideration in DoE's disposal authorization. DOE and its contractors follow a change control process to screen and, when necessary, evaluate new information that could potentially impact the conclusions of the completed performance assessment. This paper will describe the change control process and provide two examples of evaluations performed following the change control process. The first example evaluates a new waste form for liquid secondary waste that was not evaluated in the performance assessment. In the performance assessment, liquid secondary waste was assumed to be solidified with grout. A new recommendation to dispose of the liquid secondary waste after drying it to a powder was evaluated. The second example evaluates inventory implications from changes to the flow sheet that estimates the feed composition to the low-activity waste vitrification facility. The changes result in higher strontium concentrations in the vitrified waste stream. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Modelica-json: Transforming energy models to digitize the control delivery process

Building simulation models are typically not used to generate the documentation required for bidding and project delivery of commercial building systems, or for their semantic modeling and commissioning. This paper presents a software tool that aids in digitizing the control delivery process, spanning simulation during design to implementation and formal verification during commissioning. The tool can generate from Modelica models digital documentation of control sequences. This digital documentation, along with other project drawings and specifications can be used for project bidding. It can also be used for implementation of control sequences through machineto-machine translation to commercial legacy control products, for which we are currently developing the proposed ASHRAE Standard 231P based on the presented work. Moreover, as-installed control sequences can be formally verified against the design specification, and a semantic model in Brick can be exported to aid in configuration of building analytics and fault detection. The paper presents what we believe is the first translation of a Modelica-implemented control sequence to a native implementation on a commercial control platform, using the webCTRL product line from Automated Logic. The paper also shows how a webCTRL implementation can be formally verified against its Modelica specification. These use cases have all been demonstrated with a prototype implementation that is now being further developed.

Wetter, Michael↗

Nucleation and Growth of PbBrF Crystals at the Liquid Mercury–Electrolyte Interface Studied by Operando X-ray Scattering

In this work, detailed in operando studies of electrochemically induced PbBrF deposition at the liquid mercury/liquid electrolyte interface are presented. The nucleation and growth were monitored using time-resolved X-ray diffraction and reflectivity combined with electrochemical measurements, revealing a complex potential-dependent behavior. PbBrF deposition commences at potentials above –0.7 V with the rapid formation of an ultrathin adlayer of one unit cell thickness, on top of which (001)-oriented three-dimensional crystallites are formed. Two potential regimes are identified. At low overpotentials, slow growth of a low surface density film of large crystals is observed. At high overpotentials, crossover to a potential-independent morphology occurs, consisting of a compact PbBrF deposit with a saturation thickness of 25 nm, which forms within a few minutes. This potential behavior can be rationalized by the increasing supersaturation near the interface, caused by the potential-dependent Pb2+ deamalgamation, which changes from a slow reaction-controlled process to a fast transport-controlled process in this range of overpotentials. In addition, growth on the liquid substrate is found to involve complex micromechanical effects, such as crystal reorientation and film breakup during dissolution.

36 MATERIALS SCIENCE↗

Processing Parameter Control of Lifetime-Limiting Failure Mechanisms in Al-Si Cast Alloys at Room and Elevated Temperatures

Aluminum-silicon cast alloys widely used throughout the transportation sector, A356, 319, and A390, have been studied with respect to chemical compositions and processing parameters that control the resultant mechanical behavior. First, the development of strengthening mechanisms is discussed in terms of the role that alloying elements, solidification behavior, and thermal treatments play. Based on this understanding, an extensive matrix of material conditions was developed and characterized in order to provide practical guidelines for alloy development. In order to provide an understanding of lifetime-limiting failure mechanisms, fatigue crack growth and hot compressive dwell behaviors were further investigated. Fatigue crack growth tests were conducted for all alloys at R = 0.1 and room temperature, and creep–fatigue of 319 was studied at R = − 1.5 and 250 °C. The role of processing parameters in controlling the mechanical properties is identified and discussed, and recommendations for optimized design are made.

36 MATERIALS SCIENCE↗

Real-time process monitoring for direct ink write additive manufacturing

Direct ink write (DIW) printing of reactive resins presents a unique challenge due to the time-dependent nature of the rheological and chemical properties of the ink. As a result, careful print optimization or process control is important to obtain consistent, high quality prints. The present invention uses a flow-through characterization cell for in situ chemical monitoring of a resin ink during DIW printing. Additionally, in-line extrusion force monitoring can be combined with off-line post inspection using machine vision. By combining in-line spectroscopy and force monitoring, it is possible to follow reaction kinetics (for example, curing of a reactive resin) and viscosity changes during printing, which can be used for a closed-loop process control. Additionally, the capability of machine vision to automatically identify and quantify print artifacts can be incorporated on the printing line to enable real-time, AI-assisted quality control of the printed products. Together, these techniques can form the building blocks of an optimized process control strategy when complex reactive ink must be used to produce printed hardware.

Cook, Adam W.↗

Operability and control in process intensification and modular design: Challenges and opportunities

Abstract In this article, the importance of considering operability and control criteria in the analysis and design of intensified and modular processes is discussed. We first analyze the impact on operability of key factors including: (i) degrees of freedom, (ii) process constraints, (iii) numbering up vs. scaling up, and (iv) dynamic/periodic operation. Comparative examples are presented to showcase the pros and cons in intensified/modular systems vs. their conventional counterparts from operability and control aspects. Then we look into metrics and tools to address these challenges such as: (i) flexibility analysis, (ii) operability‐based design, and (iii) advanced model‐based control. Considering different conceptual design stages as synthesis intensification, steady‐state design, and dynamic operational optimization, we highlight the need to incorporate different levels of operability considerations. Future research opportunities and perspectives are also identified, particularly emphasizing the importance of a holistic strategy for integrated design, operability, and control of intensified and modular process systems.

Pistikopoulos, Efstratios N.↗

Beam Shaping and Oscillation for Metals Additive Manufacturing

Additive Manufacturing (AM) is pivotal for next-generation industrial manufacturing but is hampered by process control challenges leading to unwanted defects and sub-optimal material properties. Our research builds on prior work that utilized beam oscillation techniques to mitigate these issues (Wu et al., 2023). We focus on investigating the influence of beam oscillation frequency on melt pool dynamics, utilizing in-situ synchrotron material characterization from the ESRF (Chen et al., 2026). Preliminary findings indicated that beam oscillation results in unique fluid flow patterns and enhanced melting stability. These findings suggested the possibility of optimized AM process control, including minimized defects and tailored thermal histories. We proposed further research to explore the effects of beam oscillation frequencies comprehensively, using the in-situ characterization capabilities at the ESRF. The goal was to quantify this relationship, offering a pathway to more precise AM process control and optimization. Our research is expected to offer new scientific insights into the fluid mechanics and thermal behaviour in AM, contributing to its broader applicability and commercial viability.

36 MATERIALS SCIENCE↗

Integrating Smart Plug and Process Load Controls into Energy Management Information System Platforms: A Landscaping Study

Plug and process loads (PPLs) already represent a significant fraction of total energy use in commercial buildings and their contribution is expected to increase in the future. Although plug-in devices are typically not monitored or controlled, new wireless technologies are being developed that can provide these functions. These 'smart' outlets collect data from connected devices and transmit it to cloud services for energy measurement, tracking, and control purposes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Development of Miniaturized High Temperature Multi Process Monitoring System

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. This project leveraged the existing electrochemical noise-based monitoring system and the new sensor design is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data is transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, the three mMPMS were installed at a full-scale pulverized coal-fired plant, PacifiCorp’s Hunter 3. The systems were demonstrated over 20,000 hours at the plant during regular operation. Also, the sensor data was fed to the plant’s advanced process control system to evaluate the corrosion control by the operation changes and utilized to understand the impacts of load cycling with different ramping up and down speeds. At the end of the project, the systems were converted to the permanent installation at the power plant to be used with the advanced process control system installed at the plant.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗

A. Development of Miniaturized High Temperature Multi Process Monitoring System

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. This project leveraged the existing electrochemical noise-based monitoring system and the new sensor design is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data is transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, the three mMPMS were installed at a full-scale pulverized coal-fired plant, PacifiCorp’s Hunter 3. The systems were demonstrated over 20,000 hours at the plant during regular operation. Also, the sensor data was fed to the plant’s advanced process control system to evaluate the corrosion control by the operation changes and utilized to understand the impacts of load cycling with different ramping up and down speeds. At the end of the project, the systems were converted to the permanent installation at the power plant to be used with the advanced process control system installed at the plant.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗

High-Temperature Multi-Process Sensor Development for a PC-Fired Unit

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. This project leveraged the existing electrochemical noise-based monitoring system and the new sensor design is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data is transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, the three mMPMS were installed at a full-scale pulverized coal-fired plant, PacifiCorp’s Hunter 3. The systems were demonstrated over 20,000 hours at the plant during regular operation. Also, the sensor data was fed to the plant’s advanced process control system to evaluate the corrosion control by the operation changes and utilized to understand the impacts of load cycling with different ramping up and down speeds. At the end of the project, the systems were converted to the permanent installation at the power plant to be used with the advanced process control system installed at the plant.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗

Real-time sensor measurements to evaluate impacts of load cycling on high-temperature fire-side corrosion in a PC boiler

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. This project leveraged the existing electrochemical noise-based monitoring system and the new sensor design is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data is transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, the three mMPMS were installed at a full-scale pulverized coal-fired plant, PacifiCorp’s Hunter 3. The systems were demonstrated over 20,000 hours at the plant during regular operation. Also, the sensor data was fed to the plant’s advanced process control system to evaluate the corrosion control by the operation changes and utilized to understand the impacts of load cycling with different ramping up and down speeds. At the end of the project, the systems were converted to the permanent installation at the power plant to be used with the advanced process control system installed at the plant.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗

High-Temperature Multi-Process Sensor Development and Demonstration at Coalfired Power Plants

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. This project leveraged the existing electrochemical noise-based monitoring system and the new sensor design is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data is transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, the three mMPMS were installed at a full-scale pulverized coal-fired plant, PacifiCorp’s Hunter 3. The systems were demonstrated over 20,000 hours at the plant during regular operation. Also, the sensor data was fed to the plant’s advanced process control system to evaluate the corrosion control by the operation changes and utilized to understand the impacts of load cycling with different ramping up and down speeds. At the end of the project, the systems were converted to the permanent installation at the power plant to be used with the advanced process control system installed at the plant.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗

Full-scale Demonstration of Multi-process Sensor at a Cycling PC-fired Boiler

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. This project leveraged the existing electrochemical noise-based monitoring system and the new sensor design is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data is transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, the three mMPMS were installed at a full-scale pulverized coal-fired plant, PacifiCorp’s Hunter 3. The systems were demonstrated over 20,000 hours at the plant during regular operation. Also, the sensor data was fed to the plant’s advanced process control system to evaluate the corrosion control by the operation changes and utilized to understand the impacts of load cycling with different ramping up and down speeds. At the end of the project, the systems were converted to the permanent installation at the power plant to be used with the advanced process control system installed at the plant.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗

High-Temperature Multi-Process Sensor Development and Demonstration at a Full-scale PC Combustion System

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. This project leveraged the existing electrochemical noise-based monitoring system and the new sensor design is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data is transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, the three mMPMS were installed at a full-scale pulverized coal-fired plant, PacifiCorp’s Hunter 3. The systems were demonstrated over 20,000 hours at the plant during regular operation. Also, the sensor data was fed to the plant’s advanced process control system to evaluate the corrosion control by the operation changes and utilized to understand the impacts of load cycling with different ramping up and down speeds. At the end of the project, the systems were converted to the permanent installation at the power plant to be used with the advanced process control system installed at the plant.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗

Monte Carlo Simulation of Electron Thermalization in Scintillator Materials: Implications for Scintillator Nonproportionality

The lack of reliable quantitative estimates of the length and time scales associated with hot electron thermalization after a gamma-ray induced energy cascade obscures the interplay of various microscopic processes controlling scintillator performance and hampers the search for improved detector materials. We apply a detailed microscopic kinetic Monte Carlo model of the creation and subsequent thermalization of hot electrons produced by gamma irradiation of six important scintillating crystals to determine the spatial extent of the cloud of excitations produced by gamma rays and the time required for the cloud to thermalize with the host lattice. The main ingredients of the model are ensembles of microscopic track structures produced upon gamma excitation (including the energy distribution of the excited carriers), numerical estimates of electron-phonon scattering rates, and a calculated particle dispersion to relate the speed and energy of excited carriers. All these ingredients are based on first-principles density functional theory calculations of the electronic and phonon band structures of the materials. Details of the Monte Carlo model are presented along with results for thermalization time and distance distributions. These results are discussed in light of previous work. It is found that among the studied materials, calculated thermalization distances are positively correlated with measured nonproportionality. In the important class of halide scintillators, the particle dispersion is found to be more influential than the largest phonon energy in determining the thermalization distance.

Phonons, radiation detection, scintillators, thema↗