Modelling of Mechanical Behavior of Biopolymer Alginate Aerogels Using the Bonded-Particle Model

A novel mesoscale modelling approach for the investigation of mechanical properties of alginate aerogels is proposed. This method is based on the discrete element method and bonded-particle model. The nanostructure of aerogel is not directly considered, instead the highly porous structure of aerogels is represented on the mesoscale as a set of solid particles connected by solid bonds. To describe the rheological material behavior, a new elastic-plastic functional model for the solids bonds has been developed. This model has been derived based on the self-similarity principle for the material behavior on the macro and mesoscales. To analyze the effectiveness of the proposed method, the behavior of alginate aerogels with different crosslinking degrees (calcium content) was analyzed. The comparison between experimental and numerical results has shown that the proposed approach can be effectively used to predict the mechanical behavior of aerogels on the macroscale.

[1]  Stefan Heinrich,et al.  Numerical and experimental analysis of influence of granule microstructure on its compression breakage , 2016 .

[2]  Ning Guo,et al.  Multiscale modeling and analysis of compaction bands in high-porosity sandstones , 2018 .

[3]  R. D. Mindlin.  Elastic Spheres in Contact Under Varying Oblique Forces , 1953 .

[4]  D. Plackett.  Biopolymers : new materials for sustainable films and coatings , 2011 .

[5]  L. Gelb.  Simulating silica aerogels with a coarse-grained flexible model and langevin dynamics , 2007 .

[6]  L. Gelb,et al.  Computational Study of Uniaxial Deformations in Silica Aerogel Using a Coarse-Grained Model. , 2015, The journal of physical chemistry. B.

[7]  U. Kulozik,et al.  Novel technique for measurement of coating layer thickness of fine and porous particles using focused ion beam , 2019, Particuology.

[8]  T. Budtova,et al.  Cellulose-silica aerogels. , 2015, Carbohydrate polymers.

[9]  Haiying Huang,et al.  A displacement-softening contact model for discrete element modeling of quasi-brittle materials , 2018 .

[10]  M. Itskov,et al.  Micro-mechanical modelling of cellulose aerogels from molten salt hydrates. , 2016, Soft matter.

[11]  Jianjun Shi,et al.  Reinforced low density alginate-based aerogels: Preparation, hydrophobic modification and characterization , 2012 .

[12]  Gustav Nyström,et al.  Biopolymer Aerogels and Foams: Chemistry, Properties, and Applications. , 2018, Angewandte Chemie.

[13]  W. Buttlar,et al.  Discrete fracture modeling of asphalt concrete , 2009 .

[14]  John Kieffer,et al.  Generation of fractal structures by negative pressure rupturing of SiO2 glass , 1988 .

[15]  F. Quignard,et al.  Influence of both cation and alginate nature on the rheological behavior of transition metal alginate gels. , 2014, Carbohydrate polymers.

[16]  Ning Guo,et al.  Multiscale Insights Into Borehole Instabilities in High‐Porosity Sandstones , 2018 .

[17]  S. Yoda,et al.  Chitosan Aerogels: Transparent, Flexible Thermal Insulators , 2015 .

[18]  F. Donze,et al.  Discrete element model of concrete under high confining pressure , 2010 .

[19]  M. Itskov,et al.  Mechanics of biopolymer aerogels based on microstructures generated from 2-d Voronoi tessellations , 2019, The Journal of Supercritical Fluids.

[20]  Akira Isogai,et al.  Aerogels with 3D ordered nanofiber skeletons of liquid-crystalline nanocellulose derivatives as tough and transparent insulators. , 2014, Angewandte Chemie.

[21]  Stefan Heinrich,et al.  Statistical investigation of agglomerate breakage based on combined stochastic microstructure modeling and DEM simulations , 2015 .

[22]  M. Itskov,et al.  Mechanics of Nanostructured Porous Silica Aerogel Resulting from Molecular Dynamics Simulations. , 2017, The journal of physical chemistry. B.

[23]  David Oskar Potyondy,et al.  The bonded-particle model as a tool for rock mechanics research and application: current trends and future directions , 2015 .

[24]  Laurent Bonnet,et al.  Aeropectin: fully biomass-based mechanically strong and thermal superinsulating aerogel. , 2014, Biomacromolecules.

[25]  V. Schmidt,et al.  DEM Analysis of Breakage Behavior of Bicomponent Agglomerates , 2019, Particles in Contact.

[26]  Jeffrey C. Lagarias,et al.  Convergence Properties of the Nelder-Mead Simplex Method in Low Dimensions , 1998, SIAM J. Optim..

[27]  T. Ng,et al.  Determination of the Young's modulus of silica aerogels – an analytical–numerical approach , 2013 .

[28]  H. Bui,et al.  A cohesive damage-plasticity model for DEM and its application for numerical investigation of soft rock fracture properties , 2017 .

[29]  E. Barbero,et al.  Structure and mechanical properties of silica aerogels and xerogels modeled by molecular dynamics simulation , 2010 .

[30]  I. Smirnova,et al.  A novel approach to alginate aerogels: carbon dioxide induced gelation , 2015 .

[31]  M. Itskov,et al.  Correlating Synthesis Parameters to Morphological Entities: Predictive Modeling of Biopolymer Aerogels , 2018, Materials.

[32]  V. Schmidt,et al.  Bonded-particle extraction and stochastic modeling of internal agglomerate structures , 2016 .

[33]  J. Tejchman,et al.  Modelling of concrete behaviour in uniaxial compression and tension with DEM , 2015 .

[34]  T. Gries,et al.  Production of porous cellulose aerogel fibers by an extrusion process , 2015 .

[35]  P. Cundall,et al.  A bonded-particle model for rock , 2004 .

[36]  Yutaka Tsuji,et al.  Lagrangian numerical simulation of plug flow of cohesionless particles in a horizontal pipe , 1992 .

[37]  Yong Yi,et al.  Simulation and Analysis of Mechanical Properties of Silica Aerogels: From Rationalization to Prediction , 2018, Materials.