Dissipative particle dynamics study of the water/benzene/caprolactam system in the absence or presence of non-ionic surfactants

Shi, Kaihang; Lian, Cheng; Bai, Zhishan; Zhao, Shuangliang; Liu, Honglai

doi:10.1016/j.ces.2014.09.030

Cited by 75 publications

(65 citation statements)

References 39 publications

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“…1) which leads to a considerably improved solubility of DMSO in the water-rich phase, and on the other hand, the increase of SDS concentration in entire system gives rise to an increased concentration of SDS in the water-rich phase, and this results in a variation of the PMF value. The free energy difference of solute in both continuous phases depending on surfactant concentration coincides with the experiment observation (Pandit and Basu, 2004) and other similar simulation studies (Ahn et al, 2011;Wardle et al, 2005), and can be exploited to improve the extraction sufficiency as discussed in our recent work (Shi et al, 2015). As for the PMF value at the interface, an increase of SDS concentration causes competition between the attraction between DMSO and surfactant and the excluded volume effect, and thus the depth of the PMF well hardly changes.…”

Section: Energetics Of Solute Transportmentioning

confidence: 50%

Effect of surfactant SDS on DMSO transport across water/hexane interface by molecular dynamics simulation

Hu¹,

Lv²,

Zhao³

et al. 2015

Chemical Engineering Science

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Section: Energetics Of Solute Transportmentioning

confidence: 50%

Effect of surfactant SDS on DMSO transport across water/hexane interface by molecular dynamics simulation

Hu¹,

Lv²,

Zhao³

et al. 2015

Chemical Engineering Science

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“…This method has successfully been used to calculate the solubility parameters by Kaihang Shi and coworkers. 42 So far, the estimation is based on solubility parameters following the "similarity and inter-miscibility principle", 43,44 which works well for nonpolar systems or those without specific interactions (e.g., protonation and hydrogen bonding). However, no consistent protocol has been established to determine the interaction parameters between solid particles and polymers in DPD simulation.…”

Section: Simulation Detailsmentioning

confidence: 99%

Dissipative Particle Dynamics Simulation on the Nanocomposite Delivery System of Quantum Dots and Poly(styrene-b-ethylene oxide) Copolymer

Qin

Lan

et al. 2015

Ind. Eng. Chem. Res.

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Dissipative particle dynamics (DPD) simulation was used to investigate the self-assembling dynamics process of poly(styrene-b-ethylene oxide) (PS-b-PEO) block copolymer and quantum dots (QDs) in an aqueous solution. The effects of molecular weight (MW) and segment construction of a PS−PEO block copolymer on the structure and size of the self-assembled micelles were discussed. The structural properties of micelles were characterized by a radial distribution function. The simulation results are qualitatively consistent with those of previous experiments and show that there are only small QD clusters. The hydrophobic PS chains form the micelle core, while the hydrophilic PEO chains form the shell. The size of the self-assembled PS−PEO/QDs micelle increases with the MW of PS-b-PEO block copolymer and the lengths of PEO and PS segments. The simulation results indicate that the assembling process includes four sequential transient stages: (1) the random distribution of all components in aqueous solution;(2) formation of small clusters with polymer chains and QDs; (3) crashing together of small spheres and the formation of larger aggregates; (4) stabilization of assembled micelles. The simulation reveals the physical insights of the QD loading mechanism of the PEG micelle at the mesoscopic scale, indicating the DPD simulation can be used as an adjunct to provide other valuable information for experiments.

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“…(2) to reproduce experimental interfacial tension data. 18 The χ ij parameter can be estimated experimentally, as well as via other approaches.…”

mentioning

confidence: 99%

DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants

Khedr

Striolo

2018

J. Chem. Theory Comput.

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The outcome of a coarse-grained simulation within the Dissipative Particle Dynamics framework strongly depends on the choice of the repulsive parameter between different species. Different methodologies have been used in the literature to determine these parameters towards reproducing selected experimental system properties. In this work, a systematic investigation on possible procedures for estimating the simulation parameters is conducted. We compare methods based on the Hildebrand and the Hansen solubility parameter theories, mapped into the Flory-Huggins model. We find that using the Hansen solubility parameters it is possible to achieve a high degree of coarse graining, with parameters that yield realistic values for the interfacial tension. The procedure was first applied to the water/benzene system, and then validated for water/n-octane, water/1,1dichloroethane, water/methyl cyclohexane, and water/isobutyl acetate. In all these cases, the experimental interfacial tension could be reproduced by adjusting a single correction factor. In the case of the water-benzene system, the Dissipative Particle Dynamics parameters derived using our approach were able to simultaneously describe both the interfacial tension and micellar properties of aqueous non-ionic surfactants representative of the octyl polyethylene oxide C 8 H 17 O(C 2 H 4 O) m H family. We show how the parameters can be used, within the Dissipative Particle Dynamics framework, to simulate the water/oil interface in presence of surfactants at varying concentrations. The results show, as expected, that as the surfactant concentration increases, the interfacial tension decreases and micelles form in bulk water.

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Dissipative particle dynamics study of the water/benzene/caprolactam system in the absence or presence of non-ionic surfactants

Cited by 75 publications

References 39 publications

Effect of surfactant SDS on DMSO transport across water/hexane interface by molecular dynamics simulation

Effect of surfactant SDS on DMSO transport across water/hexane interface by molecular dynamics simulation

Dissipative Particle Dynamics Simulation on the Nanocomposite Delivery System of Quantum Dots and Poly(styrene-b-ethylene oxide) Copolymer

DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants

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