: Joseph R. Stetter, Mario Blanco, M. L. Homer, Charles J. Taylor, Abhijit V. Shevade, Margaret A. Rya
: Margaret A. Ryan, Abhijit V. Shevade, Charles J. Taylor, M. L. Homer, Mario Blanco, Joseph R. Stette
: Computational Methods for Sensor Material Selection
: Springer-Verlag
: 9780387737157
: 1
: CHF 96.30
:
: Theoretische Chemie
: English
: 319
: Wasserzeichen/DRM
: PC/MAC/eReader/Tablet
: PDF

Chemical vapor sensing arrays have grown in popularity over the past two decades, finding applications for tasks such as process control, environmental monitoring, and medical diagnosis. This is the first in-depth analysis of the process of choosing materials and components for these 'electronic noses', with special emphasis on computational methods. For a view of component selection with an experimental perspective, readers may refer to the complementary volume ofIntegrated Microanalytical Systems entitled 'Combinatorial Methodologies for Sensor Materials.'

Series Preface5
Preface7
Contents11
Contributors13
Part I First Principles Methods For Materials Evaluation16
1 Introduction: Experimental Methods in Chemical Sensor and Sensor Array Evaluation and Development17
2 Electromechanical and Chemical Sensing at the Nanoscale: DFT and Transport Modeling61
3 Quantum Mechanics and First-Principles Molecular Dynamics Selection of Polymer Sensing Materials84
4 Prediction of Quartz Crystal Microbalance Gas Sensor Responses Using Grand Canonical Monte Carlo Method106
5 Computer-Aided Design of Organic Host Architectures for Selective Chemosensors125
6 First Principles Molecular Modeling of Sensing Material Selection for Hybrid Biomimetic Nanosensors146
Part II Statistical And Multivariate Methods For Materials Evaluation160
7 Development of New Sensing Materials Using Combinatorial and High- Throughput Experimentation161
8 Chemical Sensor Array Response Modeling Using Quantitative Structure- Activity Relationships Technique177
9 Design and Information Content of Arrays of Sorption- Based Vapor Sensors Using Solubility Interactions and Linear Solvation Energy Relationships203
Part III Designing Sensing Arrays229
10 A Statistical Approach to Materials Evaluation and Selection for Chemical Sensor Arrays230
11 Statistical Methods for Selecting the Components of a Sensing Array254
12 Hybrid Arrays for Chemical Sensing274
Part IV Future Directions308
13 Future Directions309
Index313