Growth modification of seeded calcite using carboxylic acids: Atomistic simulations
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A specific multi-phosphopeptide enrichment method is presented to complement current phosphopeptide isolation strategies that normally bias mass spectrometry analysis towards the detection of mono-phosphopeptides. An adsorption model is developed that show ...
Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
Polycarboxylate molecules and oligomers have been investigated as growth modifiers during seeded calcite precipitation. To better understand possible molecular interactions and kinetic effects, additives with different structures and molecular weights have ...
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In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2, CO2/CH 4, and CH4/N2 mixtures. To do this, we first identified a suitable force ...
It is commonly believed that organic molecules are physisorbed on the ideal nonpolar surfaces of wide band gap insulators with limited variation in the electronic properties of the adsorbate molecule. On the basis of first principles calculations within de ...
The effect of sorption and coprecipitation of Fe(II) with calcite on the kinetics of Fe(II) oxidation was investigated. The interaction of Fe(II) with calcite was studied experimentally in the absence and presence of oxygen. The sorption of Fe(II) on calci ...