Surface behavior of a model surfactant: A theoretical simulation study

Yuan, Shi-Ming; Yan, Hui; Lv, Kai; Liu, Chengbu; Yuan, Shiling

doi:10.1016/j.jcis.2010.04.026

Cited by 17 publications

(12 citation statements)

References 55 publications

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“…The main novelty of this work lies on the use of a multiscale approach, capable of describing FNP at three scales: molecular-scale, nanoparticle-scale and macro-scale. It represents therefore an improvement with respect to other similar works (Tatek and Pefferkorn, 2004;Wang and Larson, 2015;Yuan et al, 2010) and it is consistent with other research efforts conducted in this area (Cheng et al, 2010;Li et al, 2006;Rajagopalan, 2001;Yan and Xie, 2013). The three scales communicate among each other, as suggested by other authors (Capretto et al, 2011;Rajagopalan, 2001), and are mod- eled respectively with MD, Smoluchowski PBE and CFD, without resorting to other mesoscale techniques (Li et al, 2006;Yan and Xie, 2013).…”

Section: Resultssupporting

confidence: 88%

“…These neglect therefore kinetic effects, which are also well-known to play an important role (Johnson and Prud'homme, 2003b;Lince et al, 2008), in determining, for example, the size and structure of the final nanoparticles (Celasco et al, 2014;Valente et al, 2012a,b). Another important limitation of the developed models is that the nanoparticle formation process is investigated and modeled only at one scale, by using for example molecular dynamics (MD), Monte Carlo (MC) methods and various coarse-grained models (Sun and Yang, 2014;Wang and Larson, 2015;Yuan et al, 2010). While these methods can capture the molecular interactions, they are unable to account for the effect that the fluid flow has on the nanoparticle formation process, particularly important when investigating the scale-up of these processes or their transfer from batch to continuous, as it happens in continuous manufacturing.…”

Section: Introductionmentioning

confidence: 99%

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A novel multiscale model for the simulation of polymer flash nano-precipitation

Lavino

Pasquale

Carbone

et al. 2017

Chemical Engineering Science

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Numerous models describe the flash nano-precipitation (FNP) process to form polymer nanoparticles, however most of them are based on equilibrium approaches and are not capable of predicting kinetically stable configurations. Moreover, since FNP occurs through solvent-displacement, the way in which the solvent and anti-solvent are mixed plays an important role, which is often overlooked. Here we propose a multiscale approach, which combines molecular dynamics (MD), a Smoluchowski population balance equation (PBE) and computational fluid dynamics (CFD), to model the FNP process, from the atomistic-scale up to the macro-scale. The particle formation process is not described with the usual nucleation-and-growth approach, but as Brownian aggregation of the polymer molecules into nanoparticles. Being the final nanoparticles amorphous, no energy barrier to the aggregation process is considered, whereas the effects of both turbulent mixing and turbulent aggregation on the evolution of the nanoparticles are accounted for. The main novelty of this work is that the aggregation kernel appearing in the PBE, * Corresponding author: Daniele Marchisio; e-mail: daniele.marchisio@polito.it; tel.: +390110904622; fax: +390110904699

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Section: Resultssupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

A novel multiscale model for the simulation of polymer flash nano-precipitation

Lavino

Pasquale

Carbone

et al. 2017

Chemical Engineering Science

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“…Yuan's group calculated the molecular properties of the anionic surfactant SDBS in vacuum and in the aqueous solution by QM calculations and then researched the dynamic behaviors at the air/water interface via MD simulation. 19 Karaborni et al investigated the morphology and dynamics of gemini surfactants with different spacer characteristics in aqueous solution using MD simulation, which provided an alternative explanation for the unexpected viscosity behavior of gemini surfactants. 22 Vijai Shankar and Patnaik explored the ordered packing of the gemini surfactant at the air/water interface through MD simulation.…”

Section: T H Imentioning

confidence: 99%

Insights into the Assembly of the Pseudogemini Surfactant at the Oil/Water Interface: A Molecular Simulation Study

et al. 2020

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The interfacial assembly process and configuration of the pseudogemini surfactant fabricated by sodium dodecyl benzene sulfonate (SDBS) and 4,4′-oxydianilinium chloride (ODC) were studied using quantum mechanical calculations and molecular dynamics (MD) simulations. The MD simulation results revealed that SDBS and ODC showed the vertical and horizontal arrangements at the oil/water interface, respectively, and the interfacial assembled configuration presented an unexpected “H” shape rather than the traditional “U” shape. The radial distribution functions between the head groups and water molecules were employed to explore the effects of the surrounding water molecules on the SDBS/ODC interaction. Furthermore, the results of the nonbonded interaction calculations and the reduced density gradient method directly confirmed that the cation−π interaction should be responsible for the SDBS/ODC assembly mechanism and the final configuration at the oil/water interface.

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“…Molecular dynamics (MD) simulation, on the other hand, has proven to be a valuable tool to study the self-assembly of polymers at the microscopic level, which could reveal detailed three dimensional conformational and structural behaviour [40][41][42][43] . The physical structure and thermodynamics properties of NaCl in water have been abundantly investigated in prior investigations using both experimental and numerical methods [44][45][46][47][48][49][50][51] .…”

Section: Introductionmentioning

confidence: 99%

Atomistic Molecular Dynamic Simulation of Dilute Poly(acrylic acid) Solution: Effects of Simulation Size Sensitivity and Ionic Strength

Yao

Zhao

Ramisetti

et al. 2018

Ind. Eng. Chem. Res.

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Physical properties of polyelectrolytes have been shown to be significantly related to their chain conformations. Atomistic simulation has been used as an effective method for studying polymer chain structures, but few has focused on the effects of chain length and tacticity in the presence of monovalent salts. This paper investigated the microscopic conformation behaviours of polyacrylic acid (PAA) with different chain sizes, tacticity and sodium chloride concentrations. The hydrogen behaviours and corresponding radial distribution functions were obtained. The results showed that the increase of salt concentrations led to the collapse of PAA chains, especially for longer chains. It was found that the effects of salt were mainly attributed to the shielding screening effect by sodium ions rather than the hydrogen bonding effect. Two different structure were form by iso-PAA and syn-PAA, respectively, which due to the deprotonation patterns along the PAA chain.

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Surface behavior of a model surfactant: A theoretical simulation study

Cited by 17 publications

References 55 publications

A novel multiscale model for the simulation of polymer flash nano-precipitation

A novel multiscale model for the simulation of polymer flash nano-precipitation

Insights into the Assembly of the Pseudogemini Surfactant at the Oil/Water Interface: A Molecular Simulation Study

Atomistic Molecular Dynamic Simulation of Dilute Poly(acrylic acid) Solution: Effects of Simulation Size Sensitivity and Ionic Strength

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