Hygroscopic characteristics of salt particles based on molecular dynamics simulations

IF 4.5 2区工程技术 Q2 ENGINEERING, CHEMICAL

Powder Technology Pub Date : 2025-02-11 DOI:10.1016/j.powtec.2025.120787

Lingxiao Zhan , Xin Wang , Dawei Hou , Heng Chen , Suoqi Zheng , Yurui Wang , Zhihao Li , Zhanxing Chen , Hao Wu , Linjun Yang

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Abstract

Molecular dynamics simulations are performed to investigate the hygroscopic growth of typical salt particles and their mixtures in supersaturated water vapor. Nucleation and condensational growth are analyzed. The results showed the dominant factors controlling the growth of the salt particle are condensation and collisions thereafter. The salt particles help to the hygroscopic growth. MgCl₂ possesses the highest tendency of hygroscopicity. The self-diffusivity of water in the MgCl₂ case (1.54 × 10⁻⁶ m²/s) is much smaller than that of the homogeneous case (2.23 × 10⁻⁶ m²/s). Radial distribution analysis (RDF) confirms the dissociation of ionic bonds and the formation of the hydration shell. Particle number concentration (PNC) and particle mass concentration (PMC) have different influence mechanisms on nucleation and growth. Moreover, the supersaturation degree is modified by changing the vapor pressure and temperature. Homogeneous nucleation is found to be more susceptible to changes in supersaturation than heterogeneous nucleation.

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来源期刊

Powder Technology 工程技术-工程：化工

CiteScore

9.90

自引率

15.40%

发文量

1047

审稿时长

46 days

期刊介绍： Powder Technology is an International Journal on the Science and Technology of Wet and Dry Particulate Systems. Powder Technology publishes papers on all aspects of the formation of particles and their characterisation and on the study of systems containing particulate solids. No limitation is imposed on the size of the particles, which may range from nanometre scale, as in pigments or aerosols, to that of mined or quarried materials. The following list of topics is not intended to be comprehensive, but rather to indicate typical subjects which fall within the scope of the journal's interests: Formation and synthesis of particles by precipitation and other methods. Modification of particles by agglomeration, coating, comminution and attrition. Characterisation of the size, shape, surface area, pore structure and strength of particles and agglomerates (including the origins and effects of inter particle forces). Packing, failure, flow and permeability of assemblies of particles. Particle-particle interactions and suspension rheology. Handling and processing operations such as slurry flow, fluidization, pneumatic conveying. Interactions between particles and their environment, including delivery of particulate products to the body. Applications of particle technology in production of pharmaceuticals, chemicals, foods, pigments, structural, and functional materials and in environmental and energy related matters. For materials-oriented contributions we are looking for articles revealing the effect of particle/powder characteristics (size, morphology and composition, in that order) on material performance or functionality and, ideally, comparison to any industrial standard.