Engineering Crystallography: From Molecule to Crystal to Functional Form (NATO Science for Peace and Security Series A: Chemistry and Biology)

This book highlights the current state-of-the-art regarding the application of applied crystallographic methodologies for understanding, predicting and controlling the transformation from the molecular to crystalline state with the latter exhibiting pre-defined properties. This philosophy is built around the fundamental principles underpinning the three inter-connected themes of Form (what), Formation (how) and Function (why). Topics covered include: molecular and crystal structure, chirality and ferromagnetism, supramolecular assembly, defects and reactivity, morphology and surface energetics. Approaches for preparing crystals and nano-crystals with novel physical, chemical and mechanical properties include: crystallisation, seeding, phase diagrams, polymorphic control, chiral separation, ultrasonic techniques and mechano-chemistry. The vision is realised through examination of a range of advanced analytical characterisation techniques including in-situ studies. The work is underpinned through an unprecedented structural perspective of molecular features, solid-state packing arrangements and surface energetics as well as in-situ studies. This work will be of interest to researchers, industrialists, intellectual property specialists and policy makers interested in the latest developments in the design and supply of advanced high added-value organic solid-form materials and product composites. Front Matter....Pages i-xxiii Front Matter....Pages 1-1 Crystal Science Fundamentals....Pages 3-19 Molecular Structure and Chirality and Chiral Crystals....Pages 21-34 Supramolecular Assembly and Solid State Chemistry....Pages 35-44 Solid Form Landscape and Design of Physical Properties....Pages 45-56 Design of Physical Properties and Solid Form Design....Pages 57-70 Modelling Route Map: From Molecule Through the Solution State to Crystals....Pages 71-108 Crystal Growth and Morphology of Molecular Crystals....Pages 109-131 Determining Surface Energetics of Solid Surfaces....Pages 133-144 Crystal Effects Influencing the Course of Organic Solid State Reactions: Perfect, Imperfect and Surface Effects....Pages 145-154 Synthonic Engineering Modelling Tools for Product and Process Design....Pages 155-176 Front Matter....Pages 177-177 Crystallisation Route Map....Pages 179-213 Phase Diagrams for Process Design....Pages 215-233 Seeding in Crystallisation....Pages 235-245 Preparation, Stabilisation and Advantages of Metastable Polymorphs....Pages 247-260 Crystallisation Control by Process Analytical Technology....Pages 261-273 Methods for Nano-Crystals Preparation....Pages 275-287 Crystallization Control Approaches and Models....Pages 289-300 Application of Ultrasound in Crystallization (Sonocrystallization)....Pages 301-313 Continuous Pharmaceutical Crystallization from Solution....Pages 315-329 Viedma Ripening and Its Role in the Chiral Separation of Optical Isomers....Pages 331-339 Front Matter....Pages 177-177 Mechanochemistry and Its Role in Novel Crystal Form Discovery....Pages 341-351 Innovative Spontaneous Chiral Resolution Phenomenon: Preferential Enrichment....Pages 353-364 Front Matter....Pages 365-365 Pharmaceutical Solid-State Characterisation Techniques....Pages 367-393 Techniques for Crystal Optical Characterisation: Chiroptical Spectroscopy....Pages 395-408 Unique Ferromagnetic Properties Observed in All-Organic Radical Liquid Crystals....Pages 409-424 Mechanical Deformation Chemistry of Crystals: Designing Mechanical Performance....Pages 425-435 DEM Analysis of the Effects of Die Shape and Orientation on Die Filling Processes....Pages 437-449 Finite Element Modeling of Powder Compaction....Pages 451-462 From Molecules to Crystals to Functional Form: Science of Scale....Pages 463-478