Methods to determine hydration states of minerals and cement hydrates
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Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...
The formation pathway of biominerals archetypes, namely calcium carbonate (CaC) and calcium phosphates (CaPs), was investigated using a multidisciplinary approach.
The time-resolved analytical data were collected using a controlled-composition method and i ...
Synergistic and nonsynergistic surfactant-water mixtures of sodium dodecyl sulfate (SDS), lauryl betaine (C12B), and cocoamidopropyl betaine (CAPB) systems are studied using molecular simulation to understand the role of interactions among headgroups, tail ...
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Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...
There is still lack of knowledge about the aerosols physics and chemistry and consequently their impact on climate and health. The complexity of involved chemical interactions makes the characterization of these particles with experimental studies challeng ...
We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...
Calcium sulphoaluminate cements (CSA) with the main phase yeâelimite are a promising class of non-Portland cements which are gaining increasing interest from the cement industry. However, the hydration kinetics of CSA cements varies strongly, even for ce ...
The amount of reacted metakaolin is determined using two methods: mass balance and thermodynamic modeling. It is found that mass balance is the most promising method. Thermodynamic modeling gives slightly underestimated results at late ages. ...
Chaotropes such as urea can break the structure of water, weakening the hydrophobic effect and reducing aggregation. Here, we investigated how the addition of urea affects the transfer of ions and cationic dyes across the interface between immiscible elect ...