Calcium sulfate precipitation pathways in natural and engineered environments

AES Van Driessche, TM Stawski, M Kellermeier - Chemical Geology, 2019 - Elsevier
The solution-mediated formation of calcium sulfate minerals, ie gypsum, anhydrite and
bassanite, is a common process in both natural and engineered settings. It plays a key role …

[HTML][HTML] Citrate in calcium transport and biomineralisation

XC Liu, LH Skibsted - International Dairy Journal, 2023 - Elsevier
Citrates increase calcium bioavailability from food and beverages such as milk and are
important for transport of calcium during calcium phosphate biomineralisation in mammal …

Calcium sulfate precipitation throughout its phase diagram

AES Van Driessche, TM Stawski, LG Benning… - New perspectives on …, 2017 - Springer
Calcium sulfate phases are among the most dominant evaporitic minerals and occur in large
amounts both on Earth and Mars. In addition, they find broad application across various …

Control of temperature and aqueous Mg2+/Ca2+ ratio on the (trans-) formation of ikaite

B Purgstaller, M Dietzel, A Baldermann… - … et Cosmochimica Acta, 2017 - Elsevier
The calcium carbonate hexahydrate mineral ikaite (CaCO 3⋅ 6 H 2 O) has been
documented in aquatic environments at near-freezing temperatures. An increase of the …

Density functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ions

X Wang, D Toroz, S Kim, SL Clegg, GS Park… - Physical Chemistry …, 2020 - pubs.rsc.org
We present an ab initio molecular dynamics study of the alkali metal ions Li+, Na+, K+ and
Cs+, and of the alkaline earth metal ions Mg2+ and Ca2+ in both pure water and electrolyte …

Salt effects on the structure and dynamics of interfacial water on calcite probed by equilibrium molecular dynamics simulations

A Ali, TTB Le, A Striolo, DR Cole - The Journal of Physical …, 2020 - ACS Publications
It is important to understand the properties of interfacial water at mineral surfaces. Since
calcite is one of the most common minerals found in rocks and sedimentary deposits, and …

Modeling of aqueous species interaction energies prior to nucleation in cement-based gel systems

K Yang, CE White - Cement and Concrete Research, 2021 - Elsevier
Arguably the most ubiquitous construction material in modern civilization, concrete is
enabling the development of megacities around the globe together with increasing living …

New insights into the early stage nucleation of calcium carbonate gels by reactive molecular dynamics simulations

L Qin, X Mao, Y Cui, J Bao, G Sant, T Chen… - The Journal of …, 2022 - pubs.aip.org
The precipitation of calcium carbonate (CaCO 3) is a key mechanism in carbon capture
applications relying on mineralization. In that regard, Ca-rich cementitious binders offer a …

Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions

N Dasgupta, C Chen, ACT Van Duin - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
A new ReaxFF reactive force field has been developed for metal carbonate systems
including Na+, Ca2+, and Mg2+ cations and the CO32− anion. This force field is fully …

Molecular insight into the nanoconfined calcite–solution interface

Y Diao, RM Espinosa-Marzal - Proceedings of the National …, 2016 - National Acad Sciences
Little is known about the influence of nanoconfinement on calcium carbonate mineralization.
Here, colloidal probe atomic force microscopy is used to confine the calcite–solution …