Multiscale molecular dynamics simulation study of polyoxyethylated alcohols self-assembly in emulsion systems

Ma, Jule; Song, Xianyu; Peng, Baoliang; Zhao, Teng; Luo, Jia; Ruifang, Shi; Zhao, Shuangliang; Liu, Honglai

doi:10.1016/j.ces.2020.116252

“…To this end, multiscale modeling affords an appropriate strategy,s ince multiphase emulsions are composed of microscale droplets,nanoscale particles,and reagent molecules. [166] In addition to other coarse-grained simulation techniques, [167] dissipative particle dynamics (DPD) represents ar eliable method for predicting interfacial contact angles by simulating either the interfacial adsorption of one or multiple particles, [168] or the surface tension of reactants/ liquids on particles. [169] Coalescence can be modeled by DPD including areaction product, [158,170] and by molecular dynamics (MD) for describing the early stages of coalescence phenomena.…”

Section: Methodsmentioning

confidence: 99%

Multiphase Microreactors Based on Liquid–Liquid and Gas–Liquid Dispersions Stabilized by Colloidal Catalytic Particles

Dedovets

¹

,

Li

²

,

Leclercq

³

et al. 2021

Self Cite

View full text Add to dashboard Cite

Pickering emulsions, foams, bubbles, and marbles are dispersions of two immiscible liquids or of a liquid and a gas stabilized by surface‐active colloidal particles. These systems can be used for engineering liquid–liquid–solid and gas–liquid–solid microreactors for multiphase reactions. They constitute original platforms for reengineering multiphase reactors towards a higher degree of sustainability. This Review provides a systematic overview on the recent progress of liquid–liquid and gas–liquid dispersions stabilized by solid particles as microreactors for engineering eco‐efficient reactions, with emphasis on biobased reagents. Physicochemical driving parameters, challenges, and strategies to (de)stabilize dispersions for product recovery/catalyst recycling are discussed. Advanced concepts such as cascade and continuous flow reactions, compartmentalization of incompatible reagents, and multiscale computational methods for accelerating particle discovery are also addressed.

show abstract

“…To this end, multiscale modeling affords an appropriate strategy,s ince multiphase emulsions are composed of microscale droplets,nanoscale particles,and reagent molecules. [166] In addition to other coarse-grained simulation techniques, [167] dissipative particle dynamics (DPD) represents ar eliable method for predicting interfacial contact angles by simulating either the interfacial adsorption of one or multiple particles, [168] or the surface tension of reactants/ liquids on particles. [169] Coalescence can be modeled by DPD including areaction product, [158,170] and by molecular dynamics (MD) for describing the early stages of coalescence phenomena.…”

Section: Cascade Reactionsmentioning

confidence: 99%

Multiphase Microreactors Based on Liquid–Liquid and Gas–Liquid Dispersions Stabilized by Colloidal Catalytic Particles

Dedovets

¹

,

Li

²

,

Leclercq

³

et al. 2021

Self Cite

View full text Add to dashboard Cite

Pickering emulsions, foams, bubbles, and marbles are dispersions of two immiscible liquids or of a liquid and a gas stabilized by surface‐active colloidal particles. These systems can be used for engineering liquid–liquid–solid and gas–liquid–solid microreactors for multiphase reactions. They constitute original platforms for reengineering multiphase reactors towards a higher degree of sustainability. This Review provides a systematic overview on the recent progress of liquid–liquid and gas–liquid dispersions stabilized by solid particles as microreactors for engineering eco‐efficient reactions, with emphasis on biobased reagents. Physicochemical driving parameters, challenges, and strategies to (de)stabilize dispersions for product recovery/catalyst recycling are discussed. Advanced concepts such as cascade and continuous flow reactions, compartmentalization of incompatible reagents, and multiscale computational methods for accelerating particle discovery are also addressed.

show abstract

“…[48][49][50][51][52] A coarse-grained (CG) model is an alternative way to simulate nanoscale emulsions. 53 The MARTINI CG force field [54][55][56] 57,58 and amino acids 59 and applied them in the simulation of self-assembly systems. 60,61 However, the use of simple analytical potential forms (e.g., harmonic potential form) for CG bonded interactions may lead to inaccurate prediction of the basic properties such as density due to their inability to reproduce nonharmonic bonded interactions with multimodal distributions.…”

Section: Introductionmentioning

confidence: 99%

Self-assembly and structures of nanoscale double emulsion droplets through coarse-grained molecular dynamics simulations

Chen,

Zheng

2023

Soft Matter

1

0

View full text Add to dashboard Cite

show abstract

Multiscale molecular dynamics simulation study of polyoxyethylated alcohols self-assembly in emulsion systems

Cited by 17 publications

References 59 publications

Multiphase Microreactors Based on Liquid–Liquid and Gas–Liquid Dispersions Stabilized by Colloidal Catalytic Particles

Multiphase Microreactors Based on Liquid–Liquid and Gas–Liquid Dispersions Stabilized by Colloidal Catalytic Particles

Multiphase Microreactors Based on Liquid–Liquid and Gas–Liquid Dispersions Stabilized by Colloidal Catalytic Particles

Self-assembly and structures of nanoscale double emulsion droplets through coarse-grained molecular dynamics simulations

Contact Info

Product

Resources

About