Preventing iron(ii) precipitation in aqueous systems using polyacrylic acid: some molecular insights

被引：6

作者：

Artola, Pierre-Arnaud ^{[1
]}

Rousseau, Bernard ^{[2
]}

Clavaguera, Carine ^{[2
]}

Roy, Marion ^{[3
]}

You, Dominique ^{[3
]}

Plancque, Gabriel ^{[3
]}

机构：

[1] Univ Paris Sud, Chim Phys Lab, Orsay, France

[2] Univ Paris Sud, UMR CNRS 8000, Chim Phys Lab, Orsay, France

[3] Univ Paris Saclay, CEA, Den Serv Etud Comportement Radionucleides SECR, F-91191 Gif Sur Yvette, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2018年 / 20卷 / 26期

关键词：

ION-SELECTIVE ELECTRODES; POLY(ACRYLIC ACID); FORCE-FIELD; METAL-IONS; WATER; DYNAMICS; BINDING; COMPLEXATION; SOLVATION; MODEL;

D O I：

10.1039/c7cp02743e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present molecular dynamics simulations of aqueous iron(ii) systems in the presence of polyacrylic acid (PAA) under the extreme conditions that take place in the secondary coolant circuit of a nuclear power plant. The aim of this work is to understand how the oligomer can prevent iron(ii) deposits, and to provide molecular interpretation. We show how, to this end, not only the complexant ability is necessary, but also the chain length compared to iron(ii) concentration. When the chain is long enough, a hyper-complexation phenomenon occurs that can explain the specific capacity of the polymer to prevent iron(ii) precipitation.

引用

页码：18056 / 18065

页数：10

共 45 条

[1] A general purpose model for the condensed phases of water: TIP4P/2005 [J].