Computational Modeling in Clay Mineralogy
ASYS, the AIPEA School for Young Scientists. ASYS was successfully convened at the Andalusian Institute of
Earth Sciences (CSIC-UGR, Granada, Spain) on July 15 and 16, 2017, under the supervision of Dr. Claro Ignacio
Sainz Díaz, researcher of this centre, and in close connection to the 16th International Clay Conference in Granada
(ICC 2017). Young and not so-young clay scientists actively participated in the ASYS providing a fertile cultural
substratum for discussing a third volume, Computational Mineralogy in Clays.
The organization of the chapters in this book follows the didactic approach of the 3rd ASYS. The didactic material,
accompanied by an extensive literature, has been collected to form 8 chapters authored by Ignacio Sainz-Díaz (Spain), Andrey Kalinichev (USA), Triq Jamil (Pakistan) and Hendrik Heinz (USA), Alfonso Hernández-Laguna (Spain), Pauline Simonnin, Duo Song, Vitali Alexandrov, Eric J. Bylaska and Kevin Rosso (USA), Sergey V. Churakov and René Schliemann (Switzerland), Edgar Galicia-Andrés, Peter Grančič, Martin. H. Gerzabek, Chris Oostenbrink
and Daniel Tunega (Austria), and Ana Borrego-Sánchez and C. Ignacio Sainz-Díaz (both Spain).
Volume 3 covers aspects dealing with Introduction into Computational Mineralogy in Clays (Chapter 1) and Atomistic
Modeling of Clays and Related Nanoporous Materials with ClayFF force field (Chapter 2). Chapter 3 introduces
Simulations of Clay Minerals with IFF All Atom Models: Advantages, Validation, and Applications and
Chapter 4 Fundamentals of Ab Initio calculations. Chapter 5 details Modeling Electron Transfer in Iron-Bearing
Phyllosilicate Minerals and Chapter 6 discusses on Ab initio simulations of clay minerals reactivity and thermodynamics. And finally, Chapters 7 and 8 focus on Modeling of interactions in natural and synthetic organoclays as well as on Absorption of Pharmaceutical drugs onto clay minerals surfaces. These book chapters are milestones in
a tradition of presenting status reports about Computational Mineralogy in Clays, the first one I remember was
given by Kubicki and Bleam as Editors of a CMS workshop about Molecular Modeling of Clays (CMS 1998,
Cleveland, Ohio). These chapters should be considered as an opportunity for continuing studies in clay science.
Editorial responsibility for this volume was taken by C.Ignacio Sainz-Díaz, Saverio Fiore (Italy) took care as AES
The Chapter is based on the material of two invited lectures given by the author at the AIPEA School for Young Scientists “Computational Modeling In Clay Mineralogy”, Granada, Spain, July 2017, and the Workshop “Argilla Studium-2019”, Moscow, Russia, November 2019.