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Computation
Special Issues
Computational Models for Complex Fluid Interfaces across Scales
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Computational Models for Complex Fluid Interfaces across Scales

A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Engineering".

Deadline for manuscript submissions: closed (31 December 2021) | Viewed by 5742

Special Issue Editor

Dr. Andrea Montessori

E-Mail Website
Guest Editor
Institute for Computing Applications, National Research Council (IAC-CNR), Via dei Taurini, 19, 00185 Roma RM, Italy
Interests: mesoscale models; complex flows; soft matter; fluid interfaces; micro- and nanofluidics

Special Issue Information

Dear Colleagues,

A thorough knowledge of the dynamic interactions between fluid interfaces is paramount to a deeper understanding of a variety of natural processes and engineering applications, such as combustion, microfluidic coating, food processing and many others.

A wide body of theoretical and experimental work has elucidated the complex nature of the interactions that develop within intervening liquid films. Such research has laid down the foundations for describing a broad variety of complex flowing systems, such as colloids, foams and emulsions, as well as flowing collections of droplets and bubbles characterized by highly ordered and uniform, crystal-like structures.

From a computational standpoint, a consistent description of the interacting phenomena occurring at the interface level still represents a grand challenge because the direct introduction of interface forces at a molecular level reflects the need to simultaneously solve (at least) six spatial decades, from millimeters (and above, i.e., typical sizes of droplets and bubbles) to nanometers (and below), namely, the relevant spatial scale of contact forces. Computational approaches have proven to be fundamental for the study of fluid interfaces by permitting researchers to investigate parameter regions that are not accessible through experiments and to explore non-perturbative regimes that are beyond the reach of analytical methods.

The aim of this Special Issue is to present recent advances in the development and application of computational models, from molecular dynamics to continuum approaches, for the simulation of fluid interfaces.

Papers may report on original research, discuss methodological aspects, present new applications or offer perspectives in the field of complex interface modeling.

Manuscripts will undergo a peer-review process and, when accepted, be published to widely disseminate their contents and results.

Dr. Andrea Montessori
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Computation is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • computational models for complex fluid interfaces
  • micro-, meso- and macroscale models
  • coarse-graining approaches

Published Papers (2 papers)

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Research

24 pages, 2208 KiB  
Article
Kinetic Simulations of Compressible Non-Ideal Fluids: From Supercritical Flows to Phase-Change and Exotic Behavior
by Ehsan Reyhanian, Benedikt Dorschner and Ilya Karlin
Computation 2021, 9(2), 13; https://doi.org/10.3390/computation9020013 - 30 Jan 2021
Cited by 4 | Viewed by 2459
Abstract
We investigate a kinetic model for compressible non-ideal fluids. The model imposes the local thermodynamic pressure through a rescaling of the particle’s velocities, which accounts for both long- and short-range effects and hence full thermodynamic consistency. The model is fully Galilean invariant and [...] Read more.
We investigate a kinetic model for compressible non-ideal fluids. The model imposes the local thermodynamic pressure through a rescaling of the particle’s velocities, which accounts for both long- and short-range effects and hence full thermodynamic consistency. The model is fully Galilean invariant and treats mass, momentum, and energy as local conservation laws. The analysis and derivation of the hydrodynamic limit is followed by the assessment of accuracy and robustness through benchmark simulations ranging from the Joule–Thompson effect to a phase-change and high-speed flows. In particular, we show the direct simulation of the inversion line of a van der Waals gas followed by simulations of phase-change such as the one-dimensional evaporation of a saturated liquid, nucleate, and film boiling and eventually, we investigate the stability of a perturbed strong shock front in two different fluid mediums. In all of the cases, we find excellent agreement with the corresponding theoretical analysis and experimental correlations. We show that our model can operate in the entire phase diagram, including super- as well as sub-critical regimes and inherently captures phase-change phenomena. Full article
(This article belongs to the Special Issue Computational Models for Complex Fluid Interfaces across Scales)
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30 pages, 13413 KiB  
Article
Effect of Computational Schemes on Coupled Flow and Geo-Mechanical Modeling of CO2 Leakage through a Compromised Well
by Mohammad Islam, Nicolas Huerta and Robert Dilmore
Computation 2020, 8(4), 98; https://doi.org/10.3390/computation8040098 - 13 Nov 2020
Cited by 3 | Viewed by 2855
Abstract
Carbon capture, utilization, and storage (CCUS) describes a set of technically viable processes to separate carbon dioxide (CO2) from industrial byproduct streams and inject it into deep geologic formations for long-term storage. Legacy wells located within the spatial domain of new [...] Read more.
Carbon capture, utilization, and storage (CCUS) describes a set of technically viable processes to separate carbon dioxide (CO2) from industrial byproduct streams and inject it into deep geologic formations for long-term storage. Legacy wells located within the spatial domain of new injection and production activities represent potential pathways for fluids (i.e., CO2 and aqueous phase) to leak through compromised components (e.g., through fractures or micro-annulus pathways). The finite element (FE) method is a well-established numerical approach to simulate the coupling between multi-phase fluid flow and solid phase deformation interactions that occur in a compromised well system. We assumed the spatial domain consists of a three-phases system: a solid, liquid, and gas phase. For flow in the two fluids phases, we considered two sets of primary variables: the first considering capillary pressure and gas pressure (PP) scheme, and the second considering liquid pressure and gas saturation (PS) scheme. Fluid phases were coupled with the solid phase using the full coupling (i.e., monolithic coupling) and iterative coupling (i.e., sequential coupling) approaches. The challenge of achieving numerical stability in the coupled formulation in heterogeneous media was addressed using the mass lumping and the upwinding techniques. Numerical results were compared with three benchmark problems to assess the performance of coupled FE solutions: 1D Terzaghi’s consolidation, Liakopoulos experiments, and the Kueper and Frind experiments. We found good agreement between our results and the three benchmark problems. For the Kueper and Frind test, the PP scheme successfully captured the observed experimental response of the non-aqueous phase infiltration, in contrast to the PS scheme. These exercises demonstrate the importance of fluid phase primary variable selection for heterogeneous porous media. We then applied the developed model to the hypothetical case of leakage along a compromised well representing a heterogeneous media. Considering the mass lumping and the upwinding techniques, both the monotonic and the sequential coupling provided identical results, but mass lumping was needed to avoid numerical instabilities in the sequential coupling. Additionally, in the monolithic coupling, the magnitude of primary variables in the coupled solution without mass lumping and the upwinding is higher, which is essential for the risk-based analyses. Full article
(This article belongs to the Special Issue Computational Models for Complex Fluid Interfaces across Scales)
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