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KNO_(3)溶液结构:密度泛函理论和分子动力学研究
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作者 刘红艳 景转芳 +3 位作者 王广国 柴珂珂 朱发岩 周永全 《盐湖研究》 CAS CSCD 2022年第4期128-145,共18页
基于密度泛函理论,采用ωB97XD方法和6-311++G(d,p)基组,系统研究了[K(H_(2)O)_(n)]+,[NO_(3)(H_(2)O)_(n)]-和KNO_(3)(H_(2)O)_(n)水合团簇的结构和性质;并结合经典分子动力学、OPLS-AA全原子力场以及SPC/E水模型模拟了不同水盐比(WSR)... 基于密度泛函理论,采用ωB97XD方法和6-311++G(d,p)基组,系统研究了[K(H_(2)O)_(n)]+,[NO_(3)(H_(2)O)_(n)]-和KNO_(3)(H_(2)O)_(n)水合团簇的结构和性质;并结合经典分子动力学、OPLS-AA全原子力场以及SPC/E水模型模拟了不同水盐比(WSR)KNO_(3)溶液,目的在于深入理解KNO_(3)溶液中K^(+)和NO_(3)^(-)的微观水合结构,以及K^(+)-NO_(3)^(-)离子间缔合作用特征。研究发现,对于KNO_(3)(H_(2)O)_(n)(n=6,8,10和12)水合团簇,K^(+)第一水合层稳定结构为四、五和六水合结构,其中五水合结构最稳定。K^(+)和NO_(3)^(-)主要以溶剂共享离子对形式存在。随着团簇尺寸减小,直接接触离子对(CIP)物种出现。同时,分子动力学模拟证实KNO_(3)溶液中形成了直接接触K^(+)-NO_(3)^(-)离子对,且随着溶液浓度增加,CIP物种形成需越过更大能垒。以上结果表明在KNO_(3)稀溶液中主要存在物种为水合K^(+)和NO_(3)^(-),随浓度增大,单齿直接接触离子对(MCIP)逐渐出现。在高浓溶液或过饱和溶液中,K^(+)-NO_(3)^(-)离子缔合主要以单齿CIP和少量双齿CIP结构存在。 展开更多
关键词 KNO_(3)溶液 密度泛函理论 分子动力学模拟 微观水合结构 离子缔合
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Microstructure and corrosion mechanism of as-cast Mg-Zn-Mn-Ca in Hank's solution 被引量:1
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作者 周红 王勇 《Journal of Chongqing University》 CAS 2010年第3期146-150,共5页
An Mg-Zn-Mn-Ca alloy with high Zn content was fabricated by vacuum melting. The as-cast microstructure was investigated using XRD, SEM and EDS. It was shown that the alloy was composed of α-Mg, strip-like Ca2Mg6Zn3 a... An Mg-Zn-Mn-Ca alloy with high Zn content was fabricated by vacuum melting. The as-cast microstructure was investigated using XRD, SEM and EDS. It was shown that the alloy was composed of α-Mg, strip-like Ca2Mg6Zn3 and a few Mn- containing phases. Most of the Ca2Mg6Zn3 phase was distributed at grain boundaries while Mn-containing particles were deposited within grains. The as-cast samples were immersed in a Hank's balanced salt solution (HBSS) up to 24 h. The corroded surface morphology and cross-section microstructure were analyzed after different time of immersion so as to understand the corrosion behavior of the alloy. During immersion in the HBSS, the alloy corroded homogeneously at the very beginning and then localized corrosion occurred. The secondary phases protruded on the surface due to the dissolution of α-Mg, suggesting micro- galvanic corrosion occurred with secondary phases acting as the cathode and ct-Mg as the anode. Micro-cracks were formed at the interfaces between Ca2Mg6Zn3 and α-Mg, indicating an undermining tendency of the secondary phases. 展开更多
关键词 magnesium alloy MICROSTRUCTURE crystal structure Hank's balanced salt solution corrosion
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