Molecular simulations and critical pH studies for the interactions between 2-phosphonobutane-1,2,4-tricarboxylic acid and calcite surfaces in circular cooling water systems

Abstract

2014): Molecular simulations and critical pH studies for the interactions between 2-phosphonobutane-1,2,4-tricarboxylic acid and calcite surfaces in circular cooling water systems, Desalination and Water Treatment,The adsorption of 2-phosphonobutane-1,2,4-tricarboxylic acid (PBTC) on calcite surfaces (1 1 0), (1 0 2), (1 0 4), (1 1 3), (2 0 2) was studied by molecular simulation. The phosphoric acid and carboxylic acid functional groups energetically interacted with the faces and preferentially occupied the carbonate ion sites by chemisorption, which is in agreement with the critical pH experiments. The strength of adsorption followed the order of (1 1 0) > (1 1 3) > (1 0 2) > (2 0 2) > (1 0 4). The binding energy gradually decreased with increasing temperature. The relationship between the critical pH and the adsorbed PBTC 2− configuration indicates that the adsorbed inhibitor configuration plays an important role in inhibitor efficiency.

Evaluating the Energy and Mechanical Properties of CSH/nano-CC Interface: An Atomic Investigation

“…Since both CSH gel and CC crystal are anisotropic materials at the nanoscale, the mechanical properties of CSH-CC may differ greatly when they are connected by different surfaces. For CSH gel, the (001) surface with lowest interface energy was selected (Jamil, Javadi and Heinz, 2020); while for three polymorphs CC, their most typical dissociation surfaces were selected (the (104) surface of calcite (Jiang, Zhao and Xu, 2016), the (010) surface of aragonite (Zhang, Hong and Chen, 2019), and the (100) surface of vaterite (X. ).…”