化学传感器：仿真与建模 第3卷 固态设备 上 英文影印版【2025|PDF|Epub|mobi|kindle电子书版本百度云盘下载】

化学传感器：仿真与建模 第3卷 固态设备 上 英文影印版PDF格式电子书版下载

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1 MOLECULAR MODELING:APPLICATION TO HYDROGEN INTERACTION WITH CARBON-SUPPORTED TRANSITION METAL SYSTEMS&Samir H.Mushrif Gilles H.Peslherbe Alejandro D.Rey1

1 Introduction1

2 Molecular Modeling Methods7

2.1 Molecular Mechanics7

2.2 Electronic Structure Theory11

2.3 Density Functional Theory14

2.4 Plane-Wave Pseudo-Potential Methods19

2.5 Optimization Techniques22

3 Modeling Hydrogen Interaction with Doped Transition Metal Carbon Materials Using Car-Parrinello Molecular Dynamics and Metadynamics30

3.1 Dissociative Chemisorption33

3.2 Spillover and Migration of Hydrogen35

4 Summary42

References43

2 SURFACE MODIFICATION OF DIAMOND FOR CHEMICAL SENSOR APPLICATIONS:SIMULATION AND MODELING&Karin Larsson51

1 Introduction51

2 Factors Influencing Surface Reactivity52

3 Diamond as a Sensor Material52

3.1 Background52

3.2 Electrochemical Properties of Diamond Surfaces54

4 Theory and Methodology55

4.1 Density Functional Theory55

4.2 Force-Field Methods62

5 Diamond Surface Chemistry63

5.1 Electron Transfer from an H-Terminated Diamond (100)Surface to an Atmospheric Water Adlayer;a Quantum Mechanical Study63

5.2 Effect of Partial Termination with Oxygen-Containing Species on the Electron-Transfer Processes66

5.3 The Energetic Possibility to Completely Oxygen-Terminate a Diamond Surface70

5.4 Effect on Electron-Transfer Processes of Complete Termination with Oxygen-Containing Species76

5.5 Biosensing78

5.6 Simulation of the Pluronic F108 Adsorption Layer on F-,H-,O-,and OH-Terminated NCD Surfaces80

References81

3 GENERAL APPROACH TO DESIGN AND MODELING OF NANOSTRUCTURE-MODIFIED SEMICONDUCTOR AND NANOWIRE INTERFACES FOR SENSOR AND MICROREACTOR APPLICATIONS&J.L.Gole W.Laminack87

1 Introduction:The IHSAB Model for Porous Silicon Sensors and Microreactors87

2 The Interface on Extrinsic Semiconductors89

3 The IHSAB Concept as the Basis for Nanostructure-Directed Physisorption(Electron Transduction)at Sensor Interfaces94

4 The Extrinsic Semiconductor Framework97

5 Physisorption(Electron Transduction)and the Response of a Nanostructure-Modified Sensor Platform100

6 The Underlying IHSAB Principle114

7 Application to Nanowire Configurations116

8 Application to Additional Semiconductors119

9 Time-Varying Operation and False-Positives;Sensing in an Unsaturated Mode119

10 Sensor Rejuvenation122

11 Summary of Sensor Attributes123

12 Extension to Phytocatalysis-Enhanced System123

13 Mixed Gas Format125

14 Comparison to Alternative Technologies126

15 Chemisorption and the Analog of the HSAB Principle127

16 Physisorption(Electron Transduction)versus Chemisorption129

17 Outlook130

Acknowledgments132

References132

4 DETECTION MECHANISMS AND PHYSICO-CHEMICAL MODELS OF SOLID-STATE HUMIDITY SENSORS&V.K.Khanna137

1 Introduction137

2 Humidity-Sensitive Materials138

3 Resistive and Capacitive Humidity-Sensing Configurations,and Other Structures139

4 Equivalent Circuit Modeling of Humidity Sensors141

5 General Approaches to the Formulation of Humidity Sensor Models143

6 Theories of Adsorption of Water on the Surfaces of Solids143

6.1 Hydroxylation of the Surface by Chemisorption of Water143

6.2 Mono-and Multilayer Physisorption and Brunauer-Emmett-Teller(BET)Theory144

6.3 Capillary Condensation of Water Vapor146

7 Modeling the Kinetics of Diffusion of Water in Solids146

8 Surface Conduction Mechanisms on Solids and Humidity-Induced Surface Conductivity Modulation147

9 Dielectric Properties of Solids Containing Adsorbed Water148

9.1 The Modified Clausius-Mosotti Equation in the Presence of Moisture148

9.2 Maxwell-Wagner Effect in Heterogeneous Binary Systems148

9.3 Sillars's Theory for Spheroidal Particles Sparsely Distributed in an Insulator149

10 Fleming's Approach:Surface Electrostatic Field Model150

11 Theory of the Porous Alumina Humidity Sensor,and Simulation of Its Capacitance and Resistance Characteristics152

11.1 Microstructure of Porous Anodic Alumina152

11.2 Water Vapor Adsorption on Porous Alumina155

11.3 Adsorption Isotherm on Porous Alumina156

11.4 Surface Conduction Mechanisms on Porous Alumina and Their Correlation with Surface Conductivity Variation with Humidity157

11.5 Statistical Distribution of Humidity-Dependent Surface Conductivity of Alumina Among Pores159

11.6 Response of Dielectric Properties of Alumina to Humidity Changes160

11.7 Influence of Pore Shape Parameter(λ)on Capacitance and Resistance Variation166

12 Dynamic Behavior and Transient Response Modeling of Humidity Sensors167

12.1 The Tetelin-Pellet Model167

12.2 Designing a Short-Response-Time Humidity Sensor Structure169

13 Modeling the Diffusion Kinetics of Cylindrical Film and Cylindrical Body Structures for Enhanced-Speed Humidity Sensing170

14 Effect of Ionic Doping on Humidity Sensor Performance173

14.1 Anionic Doping in Al2O3 Humidity Sensors173

14.2 Alternative Doping Techniques175

15 Modeling the Drift and Ageing of Humidity Sensors175

16 Artificial Neural Network (ANN)-Based Behavioral Modeling of Humidity Sensors177

17 Modeling Other Types of Humidity Sensors179

17.1 Microgravimetric Humidity Sensors:The Sauerbrey Equation179

17.2 Surface Acoustic Wave(SAW) Delay-Line Humidity Sensors Using Velocity and Attenuation Changes180

17.3 Microcantilever Stress-Based Humidity Sensors:Stoney's formula181

17.4 Field-Effect Humidity Sensors182

18 Discussion of Humidity Sensor Models184

19 Conclusions and Outlook184

Dedication186

Acknowledgments186

References186

5 THE SENSING MECHANISM AND RESPONSE SIMULATION OF THE MIS HYDROGEN SENSOR&Linfeng Zhang191

1 Introduction191

2 Sensors and Their Sensing Mechanisms192

2.1 Metal-Semiconductor Sensors192

2.2 Metal-Semiconductor-Metal Sensors194

2.3 Metal-Insulator-Semiconductor Sensors197

3 Gas Diffusion200

4 Kinetics of Surface and Interface Adsorption205

5 Simulations209

5.1 MS Sensors209

5.2 MIS Sensors212

6 Conclusions219

Appendix219

References228