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

Publications associées (10)

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

Tecla Bottinelli Montandon, 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

Kinetics of Al uptake in synthetic calcium silicate hydrate (C-S-H)

Karen Scrivener

The effect of equilibration time on the composition, structure and solubility of calcium aluminate silicate hydrate (C-A-S-H) was investigated in 0.5 M NaOH solutions at Al/Si = 0.1. Longer equilibration time led to longer silica chains, to less Na and, to ...

Pergamon-Elsevier Science Ltd2023

The influence of trip length distribution on urban traffic in network-level models

Mikhail Murashkin

Modeling urban traffic on the level of network is a wide research area oriented to the development of ITS. In this thesis properties of models based on MFD (Macroscopic Fundamental Diagram) are studied. The idea behind MFD is to say that the state of the t ...

EPFL2021

Data-driven simulation and characterisation of gold nanoparticle melting

Kevin Rossi

Efficient theoretical methods for the structural analysis of nanoparticles are very much needed. Here the authors demonstrate the use of machine-learning force fields and of a data-driven approach to study the thermodynamical stability and elucidate the me ...

Nature Portfolio2021

The Influence of some calcined clays from Nigeria as clinker substitute in cementitious systems

Karen Scrivener, François Henri Avet

This paper examines the possibility of the use of some clays calcined from Nigeria as partial substitutes for clinker in the production of Limestone Calcined Clay Cement (LC3). The clays were calcined in the oven at a temperature of 800 degrees C and for o ...

2020

Catalytic Metal Ions and Enzymatic Processing of DNA and RNA

Matteo Dal Peraro, Giulia Palermo, Andrea Cavalli

Two-metal-ion-dependent nucleases cleave the phosphodiester bonds of nucleic acids via the two-metal-ion (2M) mechanism. Several high-resolution X-ray structures portraying the two-metal-aided catalytic site, together with mutagenesis and kinetics studies, ...

American Chemical Society2015

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4-hydroxyacridine was investigated. All calculations were performed within the framework of ...

2015

Degradation mechanism of slag blended mortars immersed in sodium sulfate solution

Wei Sun, Karen Scrivener

Additions of slag are usually considered to give cementitious materials which perform well in sulfate bearing environments. This paper compares the deterioration of slag cement blends to those of plain Portland cement and demonstrates that this occurs more ...

Pergamon-Elsevier Science Ltd2015

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin

Ursula Röthlisberger, Ivano Tavernelli, Pablo Campomanes Ramos, Manuel Dömer

We extended a previously developed force matching approach to systems with covalent QM/MM boundaries and describe its user-friendly implementation in the publicly available software package CPMD. We applied this approach to the challenging case of the reti ...

2014

On the active site of mononuclear B1 metallo beta-lactamases: a computational study

Matteo Dal Peraro

Metallo-beta-lactamases (M beta Ls) are Zn(II)-based bacterial enzymes that hydrolyze beta-lactam antibiotics, hampering their beneficial effects. In the most relevant subclass (B1), X-ray crystallography studies on the enzyme from point to either two zinc ...

2012