Publications by Ziga Casar | EPFL Graph Search

CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface

Paul Bowen, Karen Scrivener, Manuel Cordova, Ziga Casar

A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH− and H2O. The force field is a significant extension of previous force field ...

Pergamon-Elsevier Science Ltd2025

pyCSH: Automated atomic-level structure generation of bulk C-S-H and investigation of their intrinsic properties

Paul Bowen, Karen Scrivener, Ziga Casar

A new Python code for the automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures is introduced. The code was used to generate 400 structures with Ca/Si of 1.3, 1.5, 1.7, and 1.9. The generated structures are in excellent agreeme ...

Pergamon-Elsevier Science Ltd2024

Atomistic modeling of C-S-H: bulk and surface

Ziga Casar

By replacing part of Portland cement with so-called supplementary cementitious materials (SCMs) it is possible to reduce the CO2 footprint of the cement industry. These SCMs are commonly limestone, calcined clay, slag and fly ash. While doing so the early ...

EPFL2023

Atomic-Level and Surface Structure of Calcium Silicate Hydrate Nanofoils

Paul Bowen, Karen Scrivener, Aslam Kunhi Mohamed, Ziga Casar

Deciphering the calcium silicate hydrate (C-S-H) surface is crucial for unraveling the mechanisms of cement hydration and property development. Experimental observations of C-S-H in cement systems suggest a surface termination which is fundamentally differ ...

AMER CHEMICAL SOC2023

Atomic-Level Structure of Zinc-Modified Cementitious Calcium Silicate Hydrate

Paul Bowen, Karen Scrivener, Manuel Cordova, David Lyndon Emsley, Anna Morales Melgares, Pinelopi Moutzouri, Ziga Casar, Amrit Venkatesh

It has recently been demonstrated that the addition of zinc can enhance the mechanical strength of tricalcium silicates (C3S) upon hydration, but the structure of the main hydration product of cement, calcium silicate hydrate (C-S-H), in zinc modified form ...

AMER CHEMICAL SOC2022

Molecular dynamic simulations of cementitious systems using a newly developed force field suite ERICA FF

Paul Bowen, Masood Valavi, Ziga Casar

A force field suite, ERICA FF has been developed for the simulation of cementitious systems. It has been validated for structural, energetic and mechanical properties. It covers the species Ca, OH, sulfate, water, Si, Al, Na, K and Cl. We have simulated st ...

Pergamon-Elsevier Science Ltd2022