Atomistic synergistic mechanism of coordination compensation and structural evolution in ammonium carnallite.

Yushuang Du, Han Zhou, Shengting Li, Rongyan Wang, Ze Sun, Guimin Lu

Abstract read

In one paragraph

Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

6 authors.

Yushuang DuNational Engineering Research Center for Integrated Utilization of Salt Lake Resources, East China University of Science and Technology, Shanghai, 200237, China.

Han ZhouNational Engineering Research Center for Integrated Utilization of Salt Lake Resources, East China University of Science and Technology, Shanghai, 200237, China.

Shengting LiQinghai Salt Lake Industry Co., Ltd., Golmud, Qinghai, 816000, China.

Rongyan WangState Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China. rywang@sandau.edu.cn.

Ze SunNational Engineering Research Center for Integrated Utilization of Salt Lake Resources, East China University of Science and Technology, Shanghai, 200237, China. zsun@ecust.edu.cn.

Guimin LuNational Engineering Research Center for Integrated Utilization of Salt Lake Resources, East China University of Science and Technology, Shanghai, 200237, China.

Funding

the National Natural Science Foundation of China U24A20560the Natural Science Foundation of Shanghai 25ZR1402537

6 · The paper itself

Abstract

contextThe preparation of anhydrous magnesium chloride is severely hindered by hydrolysis during thermal dehydration, while the ammonium carnallite route is widely adopted to mitigate this issue. However, the atomistic mechanism by which NH

methodsDensity functional theory (DFT) calculations were performed using the PBE functional within the generalized gradient approximation and a plane-wave basis set as implemented in VASP, with the projector-augmented wave (PAW) method and DFT-D3 dispersion corrections. Transition states were identified using the climbing image nudged elastic band (CI-NEB) method. The computational results were combined with thermodynamic analysis and thermal experiments to validate the proposed mechanism and to evaluate dehydration behavior under different temperature conditions.

Indexed as

Ammonium carnalliteDehydrationDFTMgCl2

Identifiers

PMID42853476

DOI10.1007/s00894-026-06989-w

What OpenQuestion holds

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.