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Applied Sciences
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Multiscale Modeling of Complex Fluids and Soft Matter
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Multiscale Modeling of Complex Fluids and Soft Matter

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Fluid Science and Technology".

Deadline for manuscript submissions: 30 August 2024 | Viewed by 4976

Special Issue Editors

Dr. Paula Vasquez

E-Mail Website
Guest Editor
Department of Mathematics, University of South Carolina, Columbia, SC 29208, USA
Interests: applied and computational mathematics; multiscale modeling and simulation of viscoelastic fluid flows; viscoelastic and diffusive transport processes; computational and mathematical biology
Dr. Michael Cromer

E-Mail Website
Guest Editor
School of Mathematical Sciences, Rochester Institute of Technology, Rochester, NY 14623, USA
Interests: applied mathematics; computational rheology; viscoelastic fluid modeling

Special Issue Information

Dear Colleagues,

Complex fluids and soft matter are ubiquitous in many engineering and biological processes. The responses of these materials to macroscopically imposed fields are governed by their underlying microstructures and dynamics. Describing this behavior requires modeling methods, computational techniques, and experimental designs capable of resolving interactions across a wide range of temporal and spatial scales. Consequently, advances in modeling approaches and measurement techniques, together with faster computers and improved numerical methods, are opening doors to exciting new research areas within the field. Active researchers working on the modeling, analysis, and simulation of complex materials are invited to showcase their findings. This Special Issue will provide a look into the contemporary research directions in this rapidly developing and challenging multidisciplinary domain.

Dr. Paula Vasquez
Dr. Michael Cromer
Guest Editors

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. Applied Sciences is an international peer-reviewed open access semimonthly 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 2400 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

  • soft matter
  • complex fluids
  • multiscale
  • multiphysics
  • CFD
  • fluid dynamics
  • micro–macro

Published Papers (6 papers)

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Research

27 pages, 3636 KiB  
Article
Bridging Continuous and Lattice-Based Models of Two-Dimensional Diffusion: A Systematic Approach for Estimating Transition Probabilities, Grid Size and Diffusivity
by Tricity M. Andrew and Mansoor A. Haider
Appl. Sci. 2024, 14(13), 5442; https://doi.org/10.3390/app14135442 - 23 Jun 2024
Viewed by 329
Abstract
Lattice-based models have been broadly applied in mathematical and computational modeling of biological and biomedical systems for which spatial effects are important. These discrete models commonly include diffusion of mobile constituents as a key underlying mechanism. While the direct simulation of diffusion in [...] Read more.
Lattice-based models have been broadly applied in mathematical and computational modeling of biological and biomedical systems for which spatial effects are important. These discrete models commonly include diffusion of mobile constituents as a key underlying mechanism. While the direct simulation of diffusion in continuous (off-lattice) domains is possible, it is computationally intensive, particularly when multiple coupled mechanisms are involved. This study presents a systematic approach for connecting continuous models of two-dimensional diffusion with internal obstacles to discrete, lattice-based (surrogate) models of diffusion. Results from continuous model simulations on a representative domain, and over many realizations, are used to develop accurate lattice-based surrogate models by exploiting internal symmetries. Probabilities determined for the lattice-based surrogate models are also connected to theoretical diffusivities for 2D random walks on a square lattice, necessitating the calibration of a spatial grid size. This approach can facilitate the inclusion of more accurate diffusive transport models of complex media within the general framework of lattice-based models that incorporate multiple coupled mechanisms. Full article
(This article belongs to the Special Issue Multiscale Modeling of Complex Fluids and Soft Matter)
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20 pages, 10696 KiB  
Article
Filtering Efficiency and Design Properties of Medical- and Non-Medical-Grade Face Masks: A Multiscale Modeling Approach
by Manoochehr Rasekh, Francesca Pisapia, Sassan Hafizi and David Rees
Appl. Sci. 2024, 14(11), 4796; https://doi.org/10.3390/app14114796 - 1 Jun 2024
Cited by 1 | Viewed by 395
Abstract
Approved medical face masks have been shown to prevent the spread of respiratory droplets associated with coronavirus transmission in specific settings. The primary goal of this study was to develop a new strategy to assess the filtering and transmissibility properties of medical- and [...] Read more.
Approved medical face masks have been shown to prevent the spread of respiratory droplets associated with coronavirus transmission in specific settings. The primary goal of this study was to develop a new strategy to assess the filtering and transmissibility properties of medical- and non-medical-grade face masks. In this study, we designed and assessed the filtering efficiency of particles through six different masks with a diverse set of fabrics, textures (woven and non-woven), fiber diameters, and porosity. The filtering and transmissibility properties of face mask layers individually and in combination have been assessed using mathematical analyses and new experimental data. The latter provided velocity profiles and filtration efficiencies for which the data were shown to be predictable. The filtration efficacy and pressure drop across each fabric have been tested using an aerosol particle spray and scanning electron microscopy. To assess clinical significance, the temperature and humidity of the masks were tested on a group of healthy volunteers spanning various age ranges (9–79 years old), utilizing an embedded temperature sensor disc. Also, a mask filter model was developed using fluid dynamic simulations (Solidworks Flow) to evaluate the aerodynamic dispersion of respiratory droplets. Overall, the FFP2 and FFP3 masks demonstrated the highest filtration efficiencies, each exceeding 90%, a feature of multi-layered masks that is consistent with simulations demonstrating higher filtering efficiencies for small particles (<5 µm). The velocity and temperature simulations of all six masks revealed a low air velocity (~1 m/s) inside the mask and a temperature variation of approximately 3 °C during the breathing cycle. Full article
(This article belongs to the Special Issue Multiscale Modeling of Complex Fluids and Soft Matter)
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22 pages, 5384 KiB  
Article
Continuous Eddy Simulation (CES) of Transonic Shock-Induced Flow Separation
by Adeyemi Fagbade and Stefan Heinz
Appl. Sci. 2024, 14(7), 2705; https://doi.org/10.3390/app14072705 - 23 Mar 2024
Viewed by 714
Abstract
Reynolds-averaged Navier–Stokes (RANS), large eddy simulation (LES), and hybrid RANS-LES, first of all wall-modeled LES (WMLES) and detached eddy simulation (DES) methods, are regularly applied for wall-bounded turbulent flow simulations. Their characteristic advantages and disadvantages are well known: significant challenges arise from simulation [...] Read more.
Reynolds-averaged Navier–Stokes (RANS), large eddy simulation (LES), and hybrid RANS-LES, first of all wall-modeled LES (WMLES) and detached eddy simulation (DES) methods, are regularly applied for wall-bounded turbulent flow simulations. Their characteristic advantages and disadvantages are well known: significant challenges arise from simulation performance, computational cost, and functionality issues. This paper describes the application of a new simulation approach: continuous eddy simulation (CES). CES is based on exact mathematics, and it is a minimal error method. Its functionality is different from currently applied simulation concepts. Knowledge of the actual amount of flow resolution enables the model to properly adjust to simulations by increasing or decreasing its contribution. The flow considered is a high Reynolds number complex flow, the Bachalo–Johnson axisymmetric transonic bump flow, which is often applied to evaluate the performance of turbulence models. A thorough analysis of simulation performance, computational cost, and functionality features of the CES model applied is presented in comparison with corresponding features of RANS, DES, WMLES, and wall-resolved LES (WRLES). We conclude that CES performs better than RANS, DES, WMLES, and even WRLES at a little fraction of computational cost applied for the latter methods. CES is independent of usual functionality requirements of other methods, which offers relevant additional advantages. Full article
(This article belongs to the Special Issue Multiscale Modeling of Complex Fluids and Soft Matter)
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23 pages, 7912 KiB  
Article
Macro–Micro-Coupled Simulations of Dilute Viscoelastic Fluids
by Michael Cromer and Paula A. Vasquez
Appl. Sci. 2023, 13(22), 12265; https://doi.org/10.3390/app132212265 - 13 Nov 2023
Cited by 1 | Viewed by 787
Abstract
Modeling the flow of polymer solutions requires knowledge at various length and time scales. The macroscopic behavior is described by the overall velocity, pressure, and stress. The polymeric contribution to the stress requires knowledge of the evolution of polymer chains. In this work, [...] Read more.
Modeling the flow of polymer solutions requires knowledge at various length and time scales. The macroscopic behavior is described by the overall velocity, pressure, and stress. The polymeric contribution to the stress requires knowledge of the evolution of polymer chains. In this work, we use a microscopic model, the finitely extensible nonlinear elastic (FENE) model, to capture the polymer’s behavior. The benefit of using microscopic models is that they remain faithful to the polymer dynamics without information loss via averaging. Their downside is the computational cost incurred in solving the thousands to millions of differential equations describing the microstructure. Here, we describe a multiscale flow solver that utilizes GPUs for massively parallel, efficient simulations. We compare and contrast the microscopic model with its macroscopic counterpart under various flow conditions. In particular, significant differences are observed under nonlinear flow conditions, where the polymers become highly stretched and oriented. Full article
(This article belongs to the Special Issue Multiscale Modeling of Complex Fluids and Soft Matter)
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22 pages, 13176 KiB  
Article
A Computational Study of Polymer Solutions Flow Regimes during Oil Recovery from a Fractured Model
by Dmitriy Guzei, Angelica Skorobogatova, Sofia Ivanova and Andrey Minakov
Appl. Sci. 2023, 13(20), 11508; https://doi.org/10.3390/app132011508 - 20 Oct 2023
Viewed by 797
Abstract
Increasing the efficiency of hydrocarbon field development is an important issue. One of the methods for increasing oil recovery is the injection of aqueous solutions of polymers. Although this method has been known and used for quite some time, further systematic research is [...] Read more.
Increasing the efficiency of hydrocarbon field development is an important issue. One of the methods for increasing oil recovery is the injection of aqueous solutions of polymers. Although this method has been known and used for quite some time, further systematic research is needed to further improve its effectiveness. In this work, systematic computational studies of the features of oil displacement by aqueous polymer solutions from a naturally fractured structure were carried out. Direct numerical modeling of a two-phase immiscible flow in the process of displacing oil from a natural fracture structure using solutions of anionic polymers based on polyacrylamide was carried out. Aqueous solutions of three different polymers were considered, the concentrations of which varied from 0 to 0.1%, and the molecular weights were from 10 to 20 mln c.u. The rheological properties of polymers and their wetting characteristics have been previously studied in laboratory experiments. A distinctive feature of the polymers considered was the non-Newtonian nature of their aqueous solutions even at low concentrations. To take these processes into account, the computational technique has been extended to the case of non-Newtonian rheology for immiscible two-phase flow in one of the media. During numerical simulations, the effect of the concentration of polymers, their molecular weight, and charging density on the flow regimes in a fractured reservoir have been investigated systematically at various crude oil viscosities. It has been shown that the use of a 0.1% aqueous solution of polyacrymalide can increase the oil-recovery factor by 1.8 times. It has been established that, with an increase in the molecular weight and surface charge density of the polymer, the efficiency of its use for enhancing oil recovery increases. With an increase in the viscosity of the displaced oil, the effect of using the injection of the considered polymers also increases. The data obtained in this work can be used to further improve polymer-flooding technologies for oil fields. Full article
(This article belongs to the Special Issue Multiscale Modeling of Complex Fluids and Soft Matter)
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19 pages, 10055 KiB  
Article
Real Fluid Modeling and Simulation of the Structures and Dynamics of Condensation in CO2 Flows Shocked Inside a de Laval Nozzle, Considering the Effects of Impurities
by Harshit Bhatia and Chaouki Habchi
Appl. Sci. 2023, 13(19), 10863; https://doi.org/10.3390/app131910863 - 29 Sep 2023
Viewed by 1055
Abstract
Because of the currently changing climate, Carbon Capture and Storage (CCS) is increasingly becoming an important contemporary topic. However, this technique still faces various challenges. For the compression of CO2 to its supercritical condition for efficient transport, one of the important challenges [...] Read more.
Because of the currently changing climate, Carbon Capture and Storage (CCS) is increasingly becoming an important contemporary topic. However, this technique still faces various challenges. For the compression of CO2 to its supercritical condition for efficient transport, one of the important challenges is mastering the two-phase flow in the pump. Indeed, phase changes that appear on the blade tips of an impeller or rotor in such pumps can lead to performance and stability issues. Moreover, these phase change phenomena (vaporization and condensation) can be significantly modified by the presence of impurities (N2, O2, H2S, etc.) whose nature depends on the source of the CO2 production. In this work, we focus on analyzing the high pressure flow behavior of CO2 mixed with varying levels of impurities in a de Laval nozzle, for which experimental results are available. Numerical simulations are performed using a real-fluid model (RFM) implemented in the CONVERGE CFD solver. In this model, a tabulation approach is used to provide the thermodynamic and transport properties of the mixture of CO2 with the impurities. The study is carried out with different inlet conditions, and the results are in good agreement with the available experimental data. In addition, the results provide insights on the interaction of the shock wave with the observed condensation phenomenon, as well as its impact on the amount of condensation and other thermodynamic variables. The research indicates that the presence of impurities mixed with CO2 significantly affects the observed condensation in gas streams, which is a crucial factor that cannot be overlooked when implementing CCS systems. Full article
(This article belongs to the Special Issue Multiscale Modeling of Complex Fluids and Soft Matter)
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