Computational Methods for Sensor Material Selection (eBook)

Series Preface 5
Preface 7
Contents 11
Contributors 13
Part I First Principles Methods For Materials Evaluation 16
1 Introduction: Experimental Methods in Chemical Sensor and Sensor Array Evaluation and Development 17
2 Electromechanical and Chemical Sensing at the Nanoscale: DFT and Transport Modeling 61
3 Quantum Mechanics and First-Principles Molecular Dynamics Selection of Polymer Sensing Materials 84
4 Prediction of Quartz Crystal Microbalance Gas Sensor Responses Using Grand Canonical Monte Carlo Method 106
5 Computer-Aided Design of Organic Host Architectures for Selective Chemosensors 125
6 First Principles Molecular Modeling of Sensing Material Selection for Hybrid Biomimetic Nanosensors 146
Part II Statistical And Multivariate Methods For Materials Evaluation 160
7 Development of New Sensing Materials Using Combinatorial and High- Throughput Experimentation 161
8 Chemical Sensor Array Response Modeling Using Quantitative Structure- Activity Relationships Technique 177
9 Design and Information Content of Arrays of Sorption- Based Vapor Sensors Using Solubility Interactions and Linear Solvation Energy Relationships 203
Part III Designing Sensing Arrays 229
10 A Statistical Approach to Materials Evaluation and Selection for Chemical Sensor Arrays 230
11 Statistical Methods for Selecting the Components of a Sensing Array 254
12 Hybrid Arrays for Chemical Sensing 274
Part IV Future Directions 308
13 Future Directions 309
Index 313