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Revealing the Role of Surfactant on the Nucleation and Crystal Growth of Thiamine Nitrate: Experiments and Simulation Studies

Abstract

In this work, the influence of the sodium dodecyl benzene sulfonate (SDBS) on the primary nucleation and growth of thiamine nitrate (VB1) has been investigated. At a given supersaturation, SDBS significantly impedes the nucleation rate of VB1, the results were analyzed through the probability distribution function of the induction time. Also, the growth rate of VB1 in pure water and in the presence of SDBS was determined by single seed crystal growth experiments. It was found that the retardation of SDBS on the axial direction growth of VB1 crystals is much stronger than that of radial direction. Molecular dynamics simulations (MD) were employed to delicate the effects of SDBS on the nucleation and growth of VB1. The MD simulation results manifested that the strong steric hindrance of SDBS molecules, the hydrogen bonding and electrostatic interactions between SDBS molecules and VB1 molecules hinder the nucleation rate of VB1. Also, the results revealed the highest bonding energy between SDBS and (1 0 0) surface, and the bonding energies between SDBS and all corresponding surfaces obey the following trend: (1 0 0) > (1 1 0)> (1 1 1) > (1 0 2) > (1 0 -2)> (0 1 1) > (0 0 2), which can provide the reasonable explations to the experimental results.

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Publication details

The article was received on 06 Mar 2019, accepted on 24 Apr 2019 and first published on 27 Apr 2019


Article type: Paper
DOI: 10.1039/C9CE00325H
CrystEngComm, 2019, Accepted Manuscript

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    Revealing the Role of Surfactant on the Nucleation and Crystal Growth of Thiamine Nitrate: Experiments and Simulation Studies

    D. Han, Y. Wang, Y. Yang, T. Gong, Y. Chen and J. Gong, CrystEngComm, 2019, Accepted Manuscript , DOI: 10.1039/C9CE00325H

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