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

1 Introduction

2 Molecular Modeling Methods

2.1 Molecular Mechanics

2.2 Electronic Structure Theory

2.3 Density Functional Theory

2.4 Plane-Wave Pseudo-Potential Methods

2.5 Optimization Techniques

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

3.1 Dissociative Chemisorption

3.2 Spillover and Migration of Hydrogen

4 Summary

References

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

1 Introduction

2 Factors Influencing Surface Reactivity

3 Diamond as a Sensor Material

3.1 Background

3.2 Electrochemical Properties of Diamond Surfaces

4 Theory and Methodology

4.1 Density Functional Theory

4.2 Force-Field Methods

5 Diamond Surface Chemistry

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

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

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

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

5.5 Biosensing

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

References

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

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

2 The Interface on Extrinsic Semiconductors

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

4 The Extrinsic Semiconductor Framework

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

6 The Underlying IHSAB Principle

7 Application to Nanowire Configurations

8 Application to Additional Semiconductors

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

10 Sensor Rejuvenation

11 Summary of Sensor Attributes

12 Extension to Phytocatalysis-Enhanced System

13 Mixed Gas Format

14 Comparison to Alternative Technologies

15 Chemisorption and the Analog of the HSAB Principle

16 Physisorption(Electron Transduction)versus Chemisorption

17 Outlook

Acknowledgments

References

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

1 Introduction

2 Humidity-Sensitive Materials

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

4 Equivalent Circuit Modeling of Humidity Sensors

5 General Approaches to the Formulation of Humidity Sensor Models

6 Theories of Adsorption of Water on the Surfaces of Solids

6.1 Hydroxylation of the Surface by Chemisorption of Water

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

6.3 Capillary Condensation of Water Vapor

7 Modeling the Kinetics of Diffusion of Water in Solids

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

9 Dielectric Properties of Solids Containing Adsorbed Water

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

9.2 Maxwell-Wagner Effect in Heterogeneous Binary Systems

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

10 Fleming's Approach:Surface Electrostatic Field Model

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

11.1 Microstructure of Porous Anodic Alumina

11.2 Water Vapor Adsorption on Porous Alumina

11.3 Adsorption Isotherm on Porous Alumina

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

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

11.6 Response of Dielectric Properties of Alumina to Humidity Changes

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

12 Dynamic Behavior and Transient Response Modeling of Humidity Sensors

12.1 The Tetelin-Pellet Model

12.2 Designing a Short-Response-Time Humidity Sensor Structure

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

14 Effect of Ionic Doping on Humidity Sensor Performance

14.1 Anionic Doping in Al2O3 Humidity Sensors

14.2 Alternative Doping Techniques

15 Modeling the Drift and Ageing of Humidity Sensors

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

17 Modeling Other Types of Humidity Sensors

17.1 Microgravimetric Humidity Sensors:The Sauerbrey Equation

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

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

17.4 Field-Effect Humidity Sensors

18 Discussion of Humidity Sensor Models

19 Conclusions and Outlook

Dedication

Acknowledgments

References

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

1 Introduction

2 Sensors and Their Sensing Mechanisms

2.1 Metal-Semiconductor Sensors

2.2 Metal-Semiconductor-Metal Sensors

2.3 Metal-Insulator-Semiconductor Sensors

3 Gas Diffusion

4 Kinetics of Surface and Interface Adsorption

5 Simulations

5.1 MS Sensors

5.2 MIS Sensors

6 Conclusions

Appendix

References