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Gels
Special Issues
Modeling and Simulation of Gel-Based Materials
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Modeling and Simulation of Gel-Based Materials

A special issue of Gels (ISSN 2310-2861).

Deadline for manuscript submissions: closed (31 January 2021) | Viewed by 13100

Special Issue Editor

Dr. Ameya Rege

E-Mail Website
Guest Editor
Institute of Materials Research, German Aerospace Center (DLR), Linder Hoehe, 51147 Köln, Germany
Interests: sol–gel process; fundamental understanding of the correlation of the property spectrum of aerogels as a function of their nanoporous 3D network structure; application-oriented R&D of aerogels; simulation and modelling as a key to reverse engineering
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Modeling and simulations play a key role in materials science. Recent progress in the research of gel-based materials has been strongly reinforced by modeling and simulation studies. With a growing interest in this subject within the gel community, we welcome submissions related to modeling and simulation of hydrogels, aerogels, and other gel-based materials. Special attention will be given to studies focusing on modeling of their structure–property relations. The properties of interest are thermal, mechanical, acoustic or textural. We encourage submissions describing physically motivated modeling approaches, such as micromechanical ones or molecular dynamics simulations, as well as multiscale models. Also of interest are submissions related to the modeling of the synthesis process of the gels or aerogels. Submissions on fundamental materials research as well as on application-oriented simulation-based research are welcome.

Dr. Ameya Rege
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. Gels 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 2600 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

  • aerogels
  • hydrogels
  • structure–property modeling
  • multiscale models
  • molecular dynamics simulations
  • computational models

Published Papers (5 papers)

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Research

12 pages, 7038 KiB  
Article
Cellular Automata Modeling of Silica Aerogel Condensation Kinetics
by Nina H. Borzęcka, Bartosz Nowak, Rafał Pakuła, Robert Przewodzki and Jakub M. Gac
Gels 2021, 7(2), 50; https://0-doi-org.brum.beds.ac.uk/10.3390/gels7020050 - 21 Apr 2021
Cited by 6 | Viewed by 2420
Abstract
The formation of silica aerogels and the kinetics of condensation were investigated numerically. The influence of the reaction-limited to the diffusion-limited aggregation (RLA to DLA) transition on the reaction kinetics curves and the evolution of the aggregate size distribution during condensation were examined. [...] Read more.
The formation of silica aerogels and the kinetics of condensation were investigated numerically. The influence of the reaction-limited to the diffusion-limited aggregation (RLA to DLA) transition on the reaction kinetics curves and the evolution of the aggregate size distribution during condensation were examined. The 2D cellular automaton was developed and applied to reflect the process of secondary particle aggregation. Several tendencies were observed due to the adjustment of the model parameters: the probability of condensation reaction and the particles’ concentration. The final wet-gel structures’ visualizations proves that the structure becomes more dense and compact due to entering the RLA regime. The simulation time (associated with the gelation time) decreased along with the increase in both model parameters. The lower the collision probability, the slower reaction becomes, and particles are more likely to penetrate the structure deeper until they finally join the aggregate. The developed model reflects the condensation process’s nature and its mechanisms properly and indicates a significant potential for further aerogel synthesis investigations and for the prediction of wet-gel properties according to condensation parameters. Full article
(This article belongs to the Special Issue Modeling and Simulation of Gel-Based Materials)
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30 pages, 725 KiB  
Article
Equilibrium Swelling of Biocompatible Thermo-Responsive Copolymer Gels
by Aleksey D. Drozdov
Gels 2021, 7(2), 40; https://0-doi-org.brum.beds.ac.uk/10.3390/gels7020040 - 01 Apr 2021
Cited by 9 | Viewed by 2548
Abstract
Biomedical applications of thermo-responsive (TR) hydrogels require these materials to be biocompatible, non-cytotoxic, and non-immunogenic. Due to serious concerns regarding potential toxicity of poly(N-isopropylacrylamide) (PNIPAm), design of alternative homo- and copolymer gels with controllable swelling properties has recently become a hot [...] Read more.
Biomedical applications of thermo-responsive (TR) hydrogels require these materials to be biocompatible, non-cytotoxic, and non-immunogenic. Due to serious concerns regarding potential toxicity of poly(N-isopropylacrylamide) (PNIPAm), design of alternative homo- and copolymer gels with controllable swelling properties has recently become a hot topic. This study focuses on equilibrium swelling of five potential candidates to replace PNIPAm in biomedical and biotechnological applications: poly(N-vinylcaprolactam), poly(vinyl methyl ether), poly(N,N-dimethyl amino ethyl methacrylate), and two families of poly(2-oxazoline)s, and poly(oligo(ethylene glycol) methacrylates). To evaluate their water uptake properties and to compare them with those of substituted acrylamide gels, a unified model is developed for equilibrium swelling of TR copolymer gels with various types of swelling diagrams. Depending on the strength of hydrophobic interactions (high, intermediate, and low), the (co)polymers under consideration are split into three groups that reveal different responses at and above the volume phase transition temperature. Full article
(This article belongs to the Special Issue Modeling and Simulation of Gel-Based Materials)
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11 pages, 1802 KiB  
Article
A Constitutive Model for Alginate-Based Double Network Hydrogels Cross-Linked by Mono-, Di-, and Trivalent Cations
by İsmail Doğan Külcü
Gels 2021, 7(1), 3; https://0-doi-org.brum.beds.ac.uk/10.3390/gels7010003 - 30 Dec 2020
Cited by 4 | Viewed by 2892
Abstract
In this contribution, a micro-mechanically based constitutive model is proposed to describe the nonlinear inelastic rubber-like features of alginate-based double network hydrogel cross-linked via various counterions. To this end, the lengthening of the polysaccharide polymer chain after a fully stretched state is characterized. [...] Read more.
In this contribution, a micro-mechanically based constitutive model is proposed to describe the nonlinear inelastic rubber-like features of alginate-based double network hydrogel cross-linked via various counterions. To this end, the lengthening of the polysaccharide polymer chain after a fully stretched state is characterized. A polymer chain is firstly considered behaving entropically up to the fully stretched state. Then, enthalpic behavior is accounted for concerning the following lengthening. To calculate enthalpic behavior, the macroscopic material properties, such as elastic modulus, are integrated into the proposed model. Thus, a new energy concept for a polymer chain is proposed. The model is constituted by the proposed energy concept, the network decomposition model, the Arruda–Boyce eight chain model and the network alteration theory. The model is compared against the cyclic tensile test data of alginate-based double network hydrogels cross-linked via mono-, di-, and trivalent cations. Good agreement between the model and experiments is obtained. Full article
(This article belongs to the Special Issue Modeling and Simulation of Gel-Based Materials)
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26 pages, 4380 KiB  
Article
Comparison of Finite Difference and Finite Volume Simulations for a Sc-Drying Mass Transport Model
by Ilka Selmer, Patricio Farrell, Irina Smirnova and Pavel Gurikov
Gels 2020, 6(4), 45; https://0-doi-org.brum.beds.ac.uk/10.3390/gels6040045 - 25 Nov 2020
Cited by 2 | Viewed by 1893
Abstract
Different numerical solutions of a previously developed mass transport model for supercritical drying of aerogel particles in a packed bed [Part 1: Selmer et al. 2018, Part 2: Selmer et al. 2019] are compared. Two finite difference discretizations and a finite volume method [...] Read more.
Different numerical solutions of a previously developed mass transport model for supercritical drying of aerogel particles in a packed bed [Part 1: Selmer et al. 2018, Part 2: Selmer et al. 2019] are compared. Two finite difference discretizations and a finite volume method were used. The finite volume method showed a higher overall accuracy, in the form of lower overall Euclidean norm (l2) and maximum norm (l∞) errors, as well as lower mole balance errors compared to the finite difference methods. Additionally, the finite volume method was more efficient when the condition numbers of the linear systems to be solved were considered. In case of fine grids, the computation time of the finite difference methods was slightly faster but for 16 or fewer nodes the finite volume method was superior. Overall, the finite volume method is preferable for the numerical solution of the described drying model for aerogel particles in a packed bed. Full article
(This article belongs to the Special Issue Modeling and Simulation of Gel-Based Materials)
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17 pages, 8942 KiB  
Article
A Cellular Automata Approach for the Modeling of a Polyamide and Carbon Aerogel Structure and Its Properties
by Natalia Menshutina, Igor Lebedev, Evgeniy Lebedev, Patrina Paraskevopoulou, Despoina Chriti and Igor Mitrofanov
Gels 2020, 6(4), 35; https://0-doi-org.brum.beds.ac.uk/10.3390/gels6040035 - 18 Oct 2020
Cited by 4 | Viewed by 2423
Abstract
In this work, a cellular automata (CA) approach was used to generate 3D structures of polyamide and carbon aerogels. Experimental results are used as initial data for materials’ digital representations and to verify the developed CA models. Based on the generated digital structures, [...] Read more.
In this work, a cellular automata (CA) approach was used to generate 3D structures of polyamide and carbon aerogels. Experimental results are used as initial data for materials’ digital representations and to verify the developed CA models. Based on the generated digital structures, a computer study of aerogels’ mechanical properties was conducted. The offered CA models can be applied for the development of new nanoporous materials such as aerogels of different nature and allow for a reduction in the amount of required full-scale experiments, consequently decreasing development time and costs of new material formulations. Full article
(This article belongs to the Special Issue Modeling and Simulation of Gel-Based Materials)
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