Molecular Simulations of Clay Minerals

Häftad, Engelska, 2027

Del i serien Developments in Clay Science

1 622 kr

Kommande

Beskrivning

Molecular Simulations of Clay Minerals provides an in-depth exploration of the latest advances in molecular and multiscale modeling techniques applied to clay minerals and their interfaces. The book examines the influence of polarizability on clay-water interactions and offers detailed insights into the structure and dynamics of clay and other layered minerals at the molecular level. It discusses clay hydration processes, thermodynamics, and the molecular mechanisms behind cation exchange, providing a comprehensive understanding of these fundamental phenomena. The text also addresses specialized applications, including atomistic modeling related to geological nuclear waste disposal and storage, highlighting the environmental significance of clay minerals. It explores the complexation of metal cations on clays and the implications for resource extraction, as well as the development of pharmaceutical-clay nanocomposites at the atomic scale, bridging materials science and geochemistry. Additionally, the book looks into multiscale modeling of interactions between clay and organic matter, advancing knowledge on carbon cycling and soil chemistry. Further chapters provide molecular-level insights into methane hydrate formation on clay surfaces and the distribution and mobility of crude oil within clay pores, revealing critical processes relevant to energy resources and environmental remediation. This comprehensive volume equips researchers and practitioners with cutting-edge computational tools and theoretical frameworks to better understand clay minerals, fostering innovations across geochemistry, geology, environmental science, and materials engineering.

Provides a molecular-level understanding of clay minerals
Bridges molecular simulations with realistic applications to help researchers to find solutions using molecular simulation
Examines the interactions of clay minerals with organic matter, heavy metals, and rare earth elements on a microscopic scale

Produktinformation

Utgivningsdatum:2027-03-01
Mått:152 x 229 x undefined mm
Format:Häftad
Språk:Engelska
Serie:Developments in Clay Science
Antal sidor:285
Förlag:Elsevier Science
ISBN:9780443525469

Utforska kategorier

Kemi inom Naturvetenskap och teknik
Geologi inom Naturvetenskap och teknik
Geovetenskap inom Naturvetenskap och teknik

Mer om författaren

Xiancai Lu is a professor at Nanjing University. He received bachelor's degree (1993) and doctorate degree (1999) from Nanjing University, where he became a faculty member in 1998 and was promoted to Professor in 2006. His research focuses on the physical chemistry of minerals, biogeochemical interactions between microbes and minerals, and reservoir mineralogy. He received the Natural Science Award from the Ministry of Education in 2006. He was elected as Vice-President of the International Mineralogical Association (IMA) in 2022, and he is organizing the IMA2026 general Meeting as the chairman of organization committee.Xiandong Liu is a professor in mineralogy at Nanjing University. He received bachelor's degree (2004) and doctorate degree (2009) from Nanjing University. In 2010, he received a scholarship from the European Center for Atomic and Molecular Simulation to conduct visiting research at the University of Amsterdam. From 2012 to 2014, he was awarded the Royal Society Newton International Fellowship to carry out research at the University of Cambridge. He has received the National Outstanding Doctoral Dissertation Award, the Hou Defeng Award. He is currently engaged in research in computational mineralogy and computational geochemistry. His main research focuses include mineral-fluid interactions and molecular simulations of geological fluids and melts. He serves as an associate editor for Geochimica et Cosmochimica Acta and Clays and Clay Minerals.

Innehållsförteckning

1. Advances in molecular simulation and multiscale modeling of clay interfaces2. Influence of polarizability on clay-water interface3. Structure and dynamics of clay and other layered minerals and their interfaces using molecular modelling: a perspective4. Clay hydration at molecular resolution: from structure to thermodynamics5. Molecular dynamics simulation of fibrous clay6. Molecular understanding of cation exchange in clay minerals7. Atomistic computational modeling of clays and related materials for geological nuclear waste disposal and storage applications8. Complexation of metal cations on clay minerals: mechanisms and resource implications9. Pharmaceutical-clay nanocomposites at the atomic scale10. Multiscale modeling of clay-organic matter interactions11. Methane hydrate formation on clay surface: Insights from molecular dynamics simulation12. Distribution and mobility of crude oil in clay pores: Insights from molecular dynamics simulation