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The past 15 years have witnessed a surge of atomistic simulation study of cementitious materials. To provide a platform for young researchers to learn modelling methodologies, and to communicate the state-of-the-art research results with each other, the International Conference of Atomistic Simulation of Cementitious Materials (ICASCM) steering committee is formed among researchers from several continents, with the first workshop planned to be host by National University of Singapore in July 22-24, 2024. This three-day event will cover a one-day hands-on training of modelling methods/tools by world-renowned researchers, and two days of extensive academic presentations. It will be an exciting tapestry of academic discourse, and an unforgettable experience of the beautiful tropic city-state of Singapore.

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Conference program

9.00 - 9.30 Welcome & Presentation
Guoqing Geng
9.30 - 10.30 Basics of Molecular Dynamics
Hegoi Manzano
10.30 - 11.00 Coffee Break
11.00 - 12.00 Molecular dynamics in cement (FF, models, etc)
Ziga Casar
12.00 - 13.00 Advanced Sampling methods
Mohammad Javad Abdolhosseini Qomi
13.00 - 14.30 Lunch
14.30 - 15.00 Hands-on session 1
Hegoi Manzano and Eduardo Duque-Redondo
15.00 - 16.00 Hands-on session 2
Aslam Kunhi Mohamed and Ziga Casar
16.00 - 16.30 Coffee Break
16.30 - 17.30 Hands-on session 3
Mohammad Javad Abdolhosseini Qomi and Xabier M. Aretxabaleta
19.30 onwards Dinner

    Key Speakers

9.00 - 9.30 Modeling mineral dissolution at the atomic scale: pushing the limits
Hegoi Manzano
9.30 - 10.30 4 presentations
10.30 - 11.00 Coffee Break
11.00 - 12.00 4 presentations
12.00 - 13.00 4 presentations
13.00 - 14.30 Lunch
14.30 - 15.00 Insights on water and ions transport in the nano-meter channel of cementitious materials : a study from Molecular Dynamics
Dongshuai Hou
15.00 - 16.00 4 presentations
16.00 - 16.30 Coffee Break
16.30 - 17.30 4 presentations
19.30 onwards Dinner

    Key Speakers

9.00 - 9.30 Understanding the nucleation of C-S-H using atomistic simulations
Xabier M. Aretxabaleta
9.30 - 10.30 4 presentations
10.30 - 11.00 Coffee Break
11.00 - 12.00 4 presentations
12.00 - 13.00 4 presentations
13.00 - 14.30 Lunch
14.30 - 15.00 AI-Driven Information Extraction and Modeling of Cement Hydrates
Anoop Krishnan
15.00 - 16.00 4 presentations
16.00 - 16.30 Coffee Break
16.30 - 17.30 4 presentations
19.30 onwards Dinner

    Key Speakers

Keynote Speakers and Lecturers

Dr. Guoqing Geng
Guoqing Geng
Dr., Assistant Professor
National University of Singapore

Presentation title
Understanding the nanoscale mechanical behaviour of C-S-H - from experiments to modelling

Short Bio
Dr. Guoqing Geng received his PhD degree in Department of Civil and Environmental Engineering (CEE) of UC Berkeley in 2017, with research interests on microscale chemistry and mineralogy of cementitious materials. He was awarded the Marie Skłodowska-Curie Postdoctoral fellowship in Paul Scherer Institute (Switzerland), where he studied the durability of concrete both as a construction material and hosting material for radioactive wastes. Since 2019, Dr. Geng has led a research group in CEE of National University of Singapore, dedicated to the designing of construction materials with improved sustainability, performance and durability against the tropic marine environment. He is a board member of the American Concrete Institute - Singapore Chapter, Singapore Concrete Institute. He is also the East Asian Region Convener and technical committee members of RILEM.

Hegoi Manzano
Hegoi Manzano
Dr. Associate Professor
Department of Physics, University of the Basque Country UPV/EHU

Presentation title
Modeling mineral dissolution at the atomic scale: pushing the limits

Short Bio
Hegoi Manzano obtained his Degree in Physical Chemistry in 2005 at the University of the Basque Country UPV/EHU. He did an industrial PhD in the R+D company TECNALIA, and got the PhD in Chemistry from the University of the Basque Country in 2010, with a thesis on Atomistic Modelling of Cement-related Materials. He moved to MIT in 2010, where he stayed 2 years as a postdoc, working on reactive force field development and its application to cementitious materials. In 2012 he moved back to Spain, and occupied several postdoctoral research positions until 2015. Then, he obtained a position as Assistant Professor at the Physics Department of the UPV/EHU, where he continues nowadays as Associate Professor. At the UPV/EHU Hegoi Manzano leads a team focused on atomic and mesoscale modelling of cement-related materials. He is part of the Transnational Common Laboratory “Aquitaine-Euskadi Network in Green Concrete and Cement-based Materials” (LTC-Green Concrete), RILEM member since 2023, and scientific editor in Cement and Concrete Research since 2022. At the UPV/EHU he teaches Experimental Techniques in Physics and Statistical Physics.

Dongshuai Hou
Dongshuai Hou
Dr., Professor
Qingdao University of Technology

Presentation title
Insights on water and ions transport in the nano-meter channel of cementitious materials : a study from Molecular Dynamics

Short Bio
DongShuai Hou is the Full professor in Civil Engineering at the Qingdao University of Technology. He earned doctor degree from Hong Kong University of Science and Technology. Prof. Hou has published over 100 archival papers and 7 patents on topics that include micro- and nano-structure of concrete, mechanism of concrete durability, development of green concrete and sustainable construction, molecular simulation method. He authored a comprehensive textbook named Molecular Simulation on Cement-Based Materials that is published in Springer Press. Prof. Hou is member of RILEM TC-MMS and in editor board of Frontiers in Materials, Scientific Report, and has received Chinese Building Materials Science and Technology Award.

Dr. Xabier M. Aretxabaleta
Dr. Xabier M. Aretxabaleta
Lecturer
University of the Basque Country (UPV/EHU)

Presentation title
Understanding the nucleation of C-S-H using atomistic simulations

Short Bio
Dr. Xabier M. Aretxabaleta received his PhD in 2023 from the Department of Physics at the University of the Basque Country (UPV/EHU). His research has primarily centered on investigating the nucleation of C-S-H through the application of diverse and sophisticated computational methods. He has made significant contributions to this field, evident through his publication of numerous high-impact journals. Since completing his doctoral studies, Dr. Aretxabaleta has seamlessly balanced his research endeavors with teaching commitments within the Physics degree at the University of the Basque Country (UPV/EHU).

Eduardo DUQUE-REDONDO
Eduardo Duque-Redondo
Dr., Postdoctoral Researcher
University of Basque Country (UPV/EHU)

Presentation title
Cs immobilization in cementitious materials

Short Bio
Dr. Eduardo Duque, who graduated in Chemistry in 2012, completed his PhD in Materials Science in 2018. He was granted a Postdoctoral Fellowship by the Basque Government to continue his research at Newcastle University (United Kingdom). During this tenure, he developed novel atomistic models for geopolymers, conducted comprehensive mechanical and structural characterizations, and exploring their potential as suitable materials for the retention of radioactive wastes. Currently, he is serving as a postdoctoral researcher at the Physical Chemistry Department at the University of the Basque Country (UPV/EHU), where his research primarily focuses on Molecular Dynamics within the Materials Chemistry field. In particular, Dr. Duque has been focused on modeling more sustainable construction materials for specific applications. He actively contributes to two pivotal initiatives: the Cross-Border Cooperation Laboratories (LTC) - Green Concrete, and the Basque Initiative for Cement and Concrete Research (Baskrete). These initiatives aim to catalyze the advancement of research within the field of cement-based materials science and technology, furthering the pursuit of sustainable solutions in construction materials.

Anoop KRISHNAN
Anoop Krishnan
Dr., Associate Professor
IIT Delhi, India

Presentation title
AI-Driven Information Extraction and Modeling of Cement Hydrates

Short Bio
Anoop is an Associate Professor in the Department of Civil Engineering, IIT Delhi with a joint appointment in the Yardi School of Artificial Intelligence. Anoop completed his Ph.D. in Civil Engineering from Indian Institute of Science Bangalore in 2015, after which, he worked as a postdoctoral researcher in University of California Los Angeles from 2015 to 2017. Prior to this, he completed his B.Tech. in Civil Engineering from National Institute of Technology Calicut in 2009. He works at the intersection of materials, mechanics, simulations, and AI and ML with the goal of accelerating materials discovery. He has published more than 100 international peer-reviewed journal publications and has filed 3 patents. He has founded a start-up Substantial AI Pvt. Ltd., incubated at IIT Delhi, for AI-driven materials discovery and process optimisation. He has won several awards including Humboldt Fellowship (2023) for experienced researchers, Google research scholar award (2023), W. A. Weyl International Glass Science Award by ICG and Penn State University (2022), Indian National Academy of Engineering Young Engineer Award (INAE YAE 2020), BRNS-DAE Young Scientist Award (2021), National Academy of Science India Young Scientist Award (NASI YSA 2021), and Indian Academy of Sciences Associateship (2022).

Aslam KUNHI MOHAMED
Aslam Kunhi Mohamed
Dr., Assistant Professor
IIT Madras, India

Short Bio
Aslam Kunhi Mohamed is an Assistant Professor in the Building Technology and Construction Management division of the Civil engineering department at IIT Madras since 2023. He received his bachelor degree in Metallurgical and Materials engineering from IIT Madras and then proceeded to EPFL for his Master's degree. In the same university, he then pursued his Ph.D on the atomic structure of the main hydration product of cement, the calcium silicate hydrates using molecular simulations. This was followed by a few years of postdoc at ETH Zurich where he worked on molecular modelling of organic admixtures in concrete.

Ziga Casar
Ziga Casar
Postdoc
Durham University, Department of Chemistry

Short Bio
Dr. Ziga Casar received his PhD degree in Material Science from EPFL in 2023. Under the supervision of Prof. Karen Scrivener, Dr. Kunhi Mohamed and Prof. Paul Bowen he worked on atomic-scale modeling of calcium silicate hydrate. In his work he utilized different modeling techniques to further expand the atomic-level knowledge of C-S-H. Most notably he elucidated the incorporation sites of zinc in the C-S-H matrix and provided the first ever atomic-level description of the C-S-H nanofoil. After completing the PhD he was awarded the Postdoc.Mobility grant from the Swiss National Science Foundation for the duration of 2 years. In the grant he proposed his own research project with which he continues the investigation of calcium silicate hydrate with particular focus on the surface interactions. He currently holds a Postdoc position at Durham University in the group of Prof. Greenwell.

Mohammad Javad Abdolhosseini Qomi
Mohammad Javad Abdolhosseini Qomi
Associate Professor
UC Irvine

Short Bio
Dr. Mohammad Javad Abdolhosseini Qomi is an associate professor in the department of civil and environmental engineering at the University of California Irvine (UCI). He received his Ph.D. from MIT in 2015 and M.Sc. degree in structural engineering from Sharif University of Technology and B.Sc. in civil engineering from Tehran University. His teaching and research efforts are directed toward quantitative understanding of mechanics, physics, and chemistry in porous media in a broad sense, with applications in cement science, geosciences, and urban planning to design sustainable and resilient cities. Dr. Qomi is the recipient of Hellman Fellowship, DOE Early Career award in the basic energy sciences in the area of geoscience (2021) and NSF CAREER award (2022) from the Engineering for Civil Infrastructure program.

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