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Chemical Sensors: Simulation and Modeling Volume 3: Solid-State Devices

Book Description

Chemical sensors are integral to the automation of myriad industrial processes and everyday monitoring of such activities as public safety, engine performance, medical therapeutics, and many more. This 4 volume reference work covering simulation and modeling will serve as the perfect complement to Momentum Press's 6 volume reference works "Chemical Sensors: Fundamentals of Sensing Materials" and "Chemical Sensors: Comprehensive Sensor Technologies", which present detailed information related to materials, technologies, construction and application of various devices for chemical sensing. This 4 volume comprehensive reference work analyzes approaches used for computer simulation and modeling in various fields of chemical sensing and discusses various phenomena important for chemical sensing such as bulk and surface diffusion, adsorption, surface reactions, sintering, conductivity, mass transport, interphase interactions, etc. In this work it will be shown that theoretical modeling and simulation of the processes, being a basic for chemical sensors operation, could provide considerable progress in choosing both optimal materials and optimal configurations of sensing elements for using in chemical sensors. Each simulation and modeling volume in the present series reviews modeling principles and approaches peculiar to specific groups of materials and devices applied for chemical sensing. Volume 3: Solid State Devices covers phenomenological and molecular modelling of processes which control sensing characteristics and parameters of various solid state chemical sensors including surface acoustic wave, MIS, microcantilever, thermoelectric-based devices and sensor array aimed for electronic nose design. Modeling of nanomaterials and nanosystems promising for solid state chemical sensors design is analyzed as well.

Table of Contents

  1. Front Cover
  2. Halftitle
  3. Title Page
  4. Copyright
  5. Contents
  6. PREFACE
  7. ABOUT THE EDITOR
  8. CONTRIBUTORS
  9. 1 MOLECULAR MODELING: APPLICATION TO HYDROGEN INTERACTION WITH CARBON-SUPPORTED TRANSITION METAL SYSTEMS
    1. 1 Introduction
    2. 2 Molecular Modeling Methods
      1. 2.1 Molecular Mechanics
      2. 2.2 Electronic Structure Theory
      3. 2.3 Density Functional Theory
      4. 2.4 Plane-Wave Pseudo-Potential Methods
      5. 2.5 Optimization Techniques
    3. 3 Modeling Hydrogen Interaction with Doped Transition Metal Carbon Materials Using Car-Parrinello Molecular Dynamics and Metadynamics
      1. 3.1 Dissociative Chemisorption
      2. 3.2 Spillover and Migration of Hydrogen
    4. 4 Summary
    5. References
  10. 2 SURFACE MODIFICATION OF DIAMOND FOR CHEMICAL SENSOR APPLICATIONS: SIMULATION AND MODELING
    1. 1 Introduction
    2. 2 Factors Influencing Surface Reactivity
    3. 3 Diamond as a Sensor Material
      1. 3.1 Background
      2. 3.2 Electrochemical Properties of Diamond Surfaces
    4. 4 Theory and Methodology
      1. 4.1 Density Functional Theory
      2. 4.2 Force-Field Methods
    5. 5 Diamond Surface Chemistry
      1. 5.1 Electron Transfer from an H-Terminated Diamond (100) Surface to an Atmospheric Water Adlayer; a Quantum Mechanical Study
      2. 5.2 Effect of Partial Termination with Oxygen-Containing Species on the Electron-Transfer Processes
      3. 5.3 The Energetic Possibility to Completely Oxygen-Terminate a Diamond Surface
      4. 5.4 Effect on Electron-Transfer Processes of Complete Termination with Oxygen-Containing Species
      5. 5.5 Biosensing
      6. 5.6 Simulation of the Pluronic F108 Adsorption Layer on F-, H-, O-, and OH-Terminated NCD Surfaces
    6. References
  11. 3 GENERAL APPROACH TO DESIGN AND MODELING OF NANOSTRUCTURE-MODIFIED SEMICONDUCTOR AND NANOWIRE INTERFACES FOR SENSOR AND MICROREACTOR APPLICATIONS
    1. 1 Introduction: The IHSAB Model for Porous Silicon Sensors and Microreactors
    2. 2 The Interface on Extrinsic Semiconductors
    3. 3 The IHSAB Concept as the Basis for Nanostructure-Directed Physisorption (Electron Transduction) at Sensor Interfaces
    4. 4 The Extrinsic Semiconductor Framework
    5. 5 Physisorption (Electron Transduction) and the Response of a Nanostructure-Modified Sensor Platform
    6. 6 The Underlying IHSAB Principle
    7. 7 Application to Nanowire Configurations
    8. 8 Application to Additional Semiconductors
    9. 9 Time-Varying Operation and False-Positives; Sensing in an Unsaturated Mode
    10. 10 Sensor Rejuvenation
    11. 11 Summary of Sensor Attributes
    12. 12 Extension to Phytocatalysis-Enhanced System
    13. 13 Mixed Gas Format
    14. 14 Comparison to Alternative Technologies
    15. 15 Chemisorption and the Analog of the HSAB Principle
    16. 16 Physisorption (Electron Transduction) versus Chemisorption
    17. 17 Outlook
    18. Acknowledgments
    19. References
  12. 4 DETECTION MECHANISMS AND PHYSICO-CHEMICAL MODELS OF SOLID-STATE HUMIDITY SENSORS
    1. 1 Introduction
    2. 2 Humidity-Sensitive Materials
    3. 3 Resistive and Capacitive Humidity-Sensing Configurations, and Other Structures
    4. 4 Equivalent Circuit Modeling of Humidity Sensors
    5. 5 General Approaches to the Formulation of Humidity Sensor Models
    6. 6 Theories of Adsorption of Water on the Surfaces of Solids
      1. 6.1 Hydroxylation of the Surface by Chemisorption of Water
      2. 6.2 Mono- and Multilayer Physisorption and Brunauer-Emmett-Teller (BET) Theory
      3. 6.3 Capillary Condensation of Water Vapor
    7. 7 Modeling the Kinetics of Diffusion of Water in Solids
    8. 8 Surface Conduction Mechanisms on Solids and Humidity-Induced Surface Conductivity Modulation
    9. 9 Dielectric Properties of Solids Containing Adsorbed Water
      1. 9.1 The Modified Clausius-Mosotti Equation in the Presence of Moisture
      2. 9.2 Maxwell-Wagner Effect in Heterogeneous Binary Systems
      3. 9.3 Sillars’s Theory for Spheroidal Particles Sparsely Distributed in an Insulator
    10. 10 Fleming’s Approach: Surface Electrostatic Field Model
    11. 11 Theory of the Porous Alumina Humidity Sensor, and Simulation of Its Capacitance and Resistance Characteristics
      1. 11.1 Microstructure of Porous Anodic Alumina
      2. 11.2 Water Vapor Adsorption on Porous Alumina
      3. 11.3 Adsorption Isotherm on Porous Alumina
      4. 11.4 Surface Conduction Mechanisms on Porous Alumina and Their Correlation with Surface Conductivity Variation with Humidity
      5. 11.5 Statistical Distribution of Humidity-Dependent Surface Conductivity of Alumina Among Pores
      6. 11.6 Response of Dielectric Properties of Alumina to Humidity Changes
      7. 11.7 Influence of Pore Shape Parameter (λ) on Capacitance and Resistance Variation
    12. 12 Dynamic Behavior and Transient Response Modeling of Humidity Sensors
      1. 12.1 The Tetelin-Pellet Model
      2. 12.2 Designing a Short-Response-Time Humidity Sensor Structure
    13. 13 Modeling the Diffusion Kinetics of Cylindrical Film and Cylindrical Body Structures for Enhanced–Speed Humidity Sensing
    14. 14 Effect of Ionic Doping on Humidity Sensor Performance
      1. 14.1 Anionic Doping in Al2O3 Humidity Sensors
      2. 14.2 Alternative Doping Techniques
    15. 15 Modeling the Drift and Ageing of Humidity Sensors
    16. 16 Artificial Neural Network (ANN)–Based Behavioral Modeling of Humidity Sensors
    17. 17 Modeling Other Types of Humidity Sensors
      1. 17.1 Microgravimetric Humidity Sensors: The Sauerbrey Equation
      2. 17.2 Surface Acoustic Wave (SAW) Delay-Line Humidity Sensors Using Velocity and Attenuation Changes
      3. 17.3 Microcantilever Stress-Based Humidity Sensors: Stoney’s formula
      4. 17.4 Field-Effect Humidity Sensors
    18. 18 Discussion of Humidity Sensor Models
    19. 19 Conclusions and Outlook
    20. Dedication
    21. Acknowledgments
    22. References
  13. 5 THE SENSING MECHANISM AND RESPONSE SIMULATION OF THE MIS HYDROGEN SENSOR
    1. 1 Introduction
    2. 2 Sensors and Their Sensing Mechanisms
      1. 2.1 Metal–Semiconductor Sensors
      2. 2.2 Metal–Semiconductor–Metal Sensors
      3. 2.3 Metal–Insulator–Semiconductor Sensors
    3. 3 Gas Diffusion
    4. 4 Kinetics of Surface and Interface Adsorption
    5. 5 Simulations
      1. 5.1 MS Sensors
      2. 5.2 MIS Sensors
    6. 6 Conclusions
    7. Appendix
    8. References
  14. 6 MODELING AND SIGNAL PROCESSING STRATEGIES FOR MICROACOUSTIC CHEMICAL SENSORS
    1. 1 Sensing Principles of Microacoustic Chemical Sensors
      1. 1.1 Introduction
      2. 1.2 Microacoustic Chemical Sensors
    2. 2 Simulation and Modeling of Acoustic Wave Propagation, Excitation, and Detection
      1. 2.1 Analytical Solution to the Undisturbed Wave Propagation Problem
      2. 2.2 Analytical Solution to the Wave Excitation and Detection Problem
      3. 2.3 Finite-Element Method
      4. 2.4 Equivalent-Circuit Models
    3. 3 Sensor Steady-State Response
      1. 3.1 Perturbation Approaches
      2. 3.2 Temperature Effects
    4. 4 Sensor Dynamics
      1. 4.1 Linear Model
      2. 4.2 State-Space Description
    5. 5 Sensor Signal Processing
      1. 5.1 Suppression of Temperature Effects
      2. 5.2 Signal Processing Based on Linear Analytical Model
      3. 5.3 Wiener Deconvolution
      4. 5.4 Kalman Filter
      5. 5.5 Discussion of State-Space–Based Signal Processing
    6. 6 Summary
    7. 7 Nomenclature
    8. References
  15. 7 HIERARCHICAL SIMULATION OF CARBON NANOTUBE ARRAY–BASED CHEMICAL SENSORS WITH ACOUSTIC PICKUP
    1. 1 Introduction
    2. 2 Simulation Levels of Nanodesign
    3. 3 Prototype of Hierarchical Simulation System for Nanodesign
    4. 4 Continual Simulation of SAW Propagation in a Layered Medium
    5. 5 Structure of Carbon Nanotubes and Adsoption Properties of CNT Arrays
      1. 5.1 Atomic Structure of Single- and Multiwalled Nanotubes
      2. 5.2 Quantum Mechanical Study of the Adsorption of Simple Gases on Carbon Nanotubes
      3. 5.3 Molecular Mechanics of Physical Adsorption of the Individual Molecules on the CNT
    6. 6 Simulation of a Carbon Nanotube Array–Based Chemical Sensor with an Acoustic Pickup
      1. 6.1 Molecular Dynamics Calculation of the Elastic Moduli of Individual Carbon Nanotubes
      2. 6.2 Molecular Dynamics Study of Distribution of Adsorbed Molecules in CNT Array Pores and Calculation of Acoustic Parameters of CNT Arrays
      3. 6.3 SAW Phase Velocity Change Due to Molecular Adsorption on CNT Arrays in SAW-Based Chemical Sensors
      4. 6.4 Simulation of Adsorption on the “Swelling” CNT Array
    7. 7 Conclusion
    8. References
  16. 8 MICROCANTILEVER-BASED CHEMICAL SENSORS
    1. 1 Introduction
    2. 2 Natural Frequencies and Normal Modes of Vibration
    3. 3 Experimental Procedure
    4. 4 Natural Frequencies of Free Rectangular Cantilevers
      1. 4.1 Analytical Calculations
      2. 4.2 Simulation with Finite-Element Method
      3. 4.3 Experimental and Modelling Results on a Rectangular Beam
    5. 5 Natural Frequencies of V-Shaped Microcantilevers
    6. 6 Natural Frequencies of V-Shaped Coated Cantilevers
    7. 7 Conclusion and Prospects
    8. 8 Acknowledgments
    9. References
  17. 9 MODELING OF MICROMACHINED THERMOELECTRIC GAS SENSORS
    1. 1 Principles of MTGS Modeling
      1. 1.1 Introduction to the Theory of Heat Transfer
      2. 1.2 Key Thermal Contributions and Parameters Involved in Sensor Operation and Modeling
      3. 1.3 Influence of the Packaging
    2. 2 Modeling and Simulation Methods
      1. 2.1 Complexity Model Levels
      2. 2.2 Analytical Models
      3. 2.3 Finite-Element Method
      4. 2.4 Thermal Conductivity of Gases
    3. 3 Application to Thermoelectric Gas Sensors
      1. 3.1 Case Study
      2. 3.2 Analytical Model
      3. 3.3 Static FEM
      4. 3.4 Dynamic FEM
      5. 3.5 Device Optimization
    4. Acknowledgments
    5. Nomenclature
    6. References
  18. 10 MODELING, SIMULATION, AND INFORMATION PROCESSING FOR DEVELOPMENT OF A POLYMERIC ELECTRONIC NOSE SYSTEM
    1. 1 Introduction
    2. 2 Sensor Array Approach
      1. 2.1 System Characteristics
      2. 2.2 Sensing Platform and System Design
    3. 3 Sensor Transient Approach
    4. 4 Design and Modeling of SAW Sensing Platform
      1. 4.1 Generic Sensor Model
      2. 4.2 Designing a SAW Platform for Mass Sensitivity
      3. 4.3 Designing a SAW Platform for Multifrequency Sensing
    5. 5 Vapor Solvation, Diffusion, and Polymer Loading
      1. 5.1 Solvation Model and Data Processing
      2. 5.2 Sorption Kinetics and Transient Signal Model
    6. 6 Data Mining and Simulation for Polymer Selection
      1. 6.1 Case Study of Explosive Vapor Detection
      2. 6.2 Case Study of Body-Odor Detection
    7. 7 Optimizing Data Processing Methods
      1. 7.1 Transient Signal Analysis
      2. 7.2 Steady-State Sensor Array Response Analysis
      3. 7.3 Enhancing Sensor Intelligence by Information Fusion
      4. 7.4 Simultaneous Recognition and Quantitation
    8. 8 Conclusion
    9. Acknowledgments
    10. References
  19. INDEX
  20. Lastpage
  21. Backcover