Publications by Paul Bowen | EPFL Graph Search

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

Karen Scrivener, Paul Bowen, 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

Impact of pore solution composition and superplasticizers on the interparticle forces and rheology of metakaolin suspensions

Paul Bowen

This study focuses on the influence of pH, aqueous phase composition and superplasticizers on the particle interactions in pure metakaolin suspensions. It was found increasing pH up to 11 led to the decrease of the particle agglomeration due to the higher ...

2025

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

Karen Scrivener, Paul Bowen, 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

Surface properties of clinker phases and clay minerals characterized by inverse gas chromatography (IGC) and their link to reactivity

Karen Scrivener, Paul Bowen, Franco Alberto Zunino Sommariva

This paper presents a preliminary study of the characterization of the surface energy properties of clinker phases (C3S and C3A), kaolin and metakaolin by Inverse Gas Chromatography (IGC). For this, a reliable measurement methodology was developed. By look ...

Pergamon-Elsevier Science Ltd2024

Influence of the sintering atmosphere on the physico-chemical properties and the osteoclastic resorption of β-tricalcium phosphate cylinders

Paul Bowen, Duncan Thomas Lindsay Alexander, Gabrielle Anne Laguisma Sblendorio

One of the most widely used materials for bone graft substitution is β-Tricalcium phosphate (β-TCP;β- Ca3(PO4)2). beta-TCP is typically produced by sintering in air or vacuum. During this process, evaporation of phosphorus ...

Elsevier Sci Ltd2023

Towards an improved understanding of the β-TCP crystal structure by means of “checkerboard” atomistic simulations

Paul Bowen, Duncan Thomas Lindsay Alexander, Gabrielle Anne Laguisma Sblendorio

The large variability of biological responses to beta-TCP implants reported in the literature could possibly be related to subtle differences in the beta-TCP crystal structure. The structure contains one partially occupied site Ca(4). In order to better un ...

2023

Atomic-Level and Surface Structure of Calcium Silicate Hydrate Nanofoils

Karen Scrivener, Paul Bowen, 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

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

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

A method for the reliable and reproducible precipitation of phase pure high Ca/Si ratio (>1.5) synthetic calcium silicate hydrates (C-S-H)

Karen Scrivener, Paul Bowen, Maya Nicole Harris, Grace Simpson

Various methods have been developed to synthesize C-S-H; however, these methods have only allowed for the successful production of pure-phase C-S-H with Ca:Si of 1.5 or less. Attempts to form higher Ca:Si ratios by these methods gives C-S-H (Ca:Si 1.5 or l ...

Pergamon-Elsevier Science Ltd2022

Effect of minor amounts of beta-calcium pyrophosphate and hydroxyapatite on the physico-chemical properties and osteoclastic resorption of beta-tricalcium phosphate cylinders

Paul Bowen, Gabrielle Anne Laguisma Sblendorio

beta-Tricalcium Phosphate (beta-TCP), one of the most used bone graft substitutes, may contain up to 5 wt% foreign phase according to standards. Typical foreign phases include beta-calcium pyrophosphate (beta-CPP) and hydroxyapatite (HA). Currently, the ef ...

KEAI PUBLISHING LTD2022