Hydrodynamic modeling of ionic liquids and conventional amine solvents in bubble column

Ali, Muhammad; Gan, Jieqing; Chen, Xiaochun; Yu, Guangren; Zhang, Yuan; Ellahi, Mujtaba; Abdeltawab, Ahmed A.

doi:10.1016/j.cherd.2017.11.034

Cited by 11 publications

(3 citation statements)

References 60 publications

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“…solvents, but open up opportunities to use them as new platforms for advanced multipurpose materials [7,8], for example by combining them with nanostructured materials [9]. Very recently, it has been pointed out that the chemical and physical properties of imidazoliumbased ILs are determined by the interactions between the counter-ions.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Hadji

Haddad

Brandán

et al. 2020

Journal of Molecular Structure

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HAL is a multidisciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

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Section: Introductionmentioning

confidence: 99%

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Hadji

Haddad

Brandán

et al. 2020

Journal of Molecular Structure

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“…This field of study is continuously growing because the rational on demand design of molecules with particular properties has led to substances with properties of high technological interest, although the scientific understanding of links between the specific chemistry of the molecules and their hydrodynamic properties remains limited today. [ 190 ] In fact, while at the electronic‐atomistic scales simulations are already possible through the so‐called QM/MM methods, [ 191 ] which consider a quantum subsystem embedded in an atomistic environment, studies that connect the microscopic scale with the hydrodynamic scale are part of future research projects. In this perspective, the AdResS methodology has already and successfully treated ionic liquids at classical level [ 192–194 ] and thus a next step in the direction of the hydrodynamic scale would be to link the tracer region of AdResS to a continuum description.…”

Section: Current and Future Representative Examples Of Applicationmentioning

confidence: 99%

Particle–Continuum Coupling and its Scaling Regimes: Theory and Applications

Site

Praprotnik

Bell

et al. 2020

Advcd Theory and Sims

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This work is motivated by the goal of designing simulation software for technical devices that, at their functional core, rely on atomistic-scale processes embedded in a larger-scale fluid environment. The core of the problem is the conceptual and technical approach for coupling particle and continuum representations of a fluid. The state of the art for key aspects including physical modeling, mathematical formalization, computational implementation, and applications, is discussed and organized in a consistent picture across the relevant physical regimes.Key building blocks of the related developments that we will summarize and appraise in some detail below are i) finite volume FHD solvers following Bell, Donev, Garcia, Nonaka and colleagues [4] (see Section 2), ii) the "adaptive resolution simulation" (AdResS) approach that enables molecular dynamics simulations on limited size domains [5][6][7] (see Section 3), and iii) the recent mathematical formalization of open molecular systems by two of the authors [8] (see Section 4). In Section 5, we discuss scaling regimes and the rationale behind possible MD-FHD coupling strategies, finally, Section 6 is dedicated to the description of some representative examples, while Section 7 outlines future perspectives and summarizes our conclusions.

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“…Furthermore, recent research has demonstrated that bubble-induced turbulence is not well captured by standard nor specialised turbulence closures, taxing modelling approaches with heavy reliance on them (Magolan et al, 2019). Comparison between EL and EE frameworks concluded that the former provide better predictions of the bubble swarm dynamics and the mixing (Liang et al, 2016;Ali et al, 2018) within RANS models. In addition, a critical analysis of the literature focused on the modelling of buoyancy-driven mixing reveals how current validation primarily focuses on the time-averaged velocity fields, without considering the mixing performance itself, which is affected by the instantaneous properties and turbulence structure.…”

Section: Introductionmentioning

confidence: 99%