Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF
Abstract
Porous materials are typically heterogeneous and they contain large variations of micro-/nano-pore structures, causing complicated behaviors. In continuum models, most mechanical properties of porous materials are estimated based on porosity, while the variations of micro/nano structures are ignored. That could be problematic as the microscopic heterogeneity may affect the mechanical response of porous materials. Thus, understanding micro/nano heterogeneity impact has been the focus in many scientific and engineering subjects. In the present study, we investigated the effect of nanopore structure (including pore shape and orientation) as well as porosity on mechanical properties of amorphous silica (a-SiO2). The pore sizes in our simulations are comparable to the corresponding ones observed in a-SiO2 based materials. We found that the existing of nanopores strongly influences Young’s modulus (E) and critical energy release rate (GIC). These properties decrease with increasing porosity. Importantly, the impact of nanopores was characterized by structural parameters of porous materials. In addition to dependency on porosity, Young’s modulus also was found to vary as a function of potential energy per atom, which highly depends on nanopore shape. Furthermore, critical energy release rate was found to increase with increasing ligament length (also known as pore wall thickness). Finally, the results highlightedmore »
- Authors:
-
[1];
[1];
[2];
[1]
- Univ. of Utah, Salt Lake City, UT (United States)
- Univ. of Brescia (Italy)
- Publication Date:
- Research Org.:
- Univ. of Utah, Salt Lake City, UT (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1657221
- Alternate Identifier(s):
- OSTI ID: 1778356
- Grant/Contract Number:
- SC0019285; AC02-05CH11231; 0019285
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 183; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; porous media; nanopore structure; molecular dynamics; fracture properties; mechanical properties
Citation Formats
Vo, Truong, He, Bang, Blum, Michael, Damone, Angelo, and Newell, Pania. Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF. United States: N. p., 2020.
Web. doi:10.1016/j.commatsci.2020.109881.
Vo, Truong, He, Bang, Blum, Michael, Damone, Angelo, & Newell, Pania. Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF. United States. https://doi.org/10.1016/j.commatsci.2020.109881
Vo, Truong, He, Bang, Blum, Michael, Damone, Angelo, and Newell, Pania. Wed .
"Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF". United States. https://doi.org/10.1016/j.commatsci.2020.109881. https://www.osti.gov/servlets/purl/1657221.
@article{osti_1657221,
title = {Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF},
author = {Vo, Truong and He, Bang and Blum, Michael and Damone, Angelo and Newell, Pania},
abstractNote = {Porous materials are typically heterogeneous and they contain large variations of micro-/nano-pore structures, causing complicated behaviors. In continuum models, most mechanical properties of porous materials are estimated based on porosity, while the variations of micro/nano structures are ignored. That could be problematic as the microscopic heterogeneity may affect the mechanical response of porous materials. Thus, understanding micro/nano heterogeneity impact has been the focus in many scientific and engineering subjects. In the present study, we investigated the effect of nanopore structure (including pore shape and orientation) as well as porosity on mechanical properties of amorphous silica (a-SiO2). The pore sizes in our simulations are comparable to the corresponding ones observed in a-SiO2 based materials. We found that the existing of nanopores strongly influences Young’s modulus (E) and critical energy release rate (GIC). These properties decrease with increasing porosity. Importantly, the impact of nanopores was characterized by structural parameters of porous materials. In addition to dependency on porosity, Young’s modulus also was found to vary as a function of potential energy per atom, which highly depends on nanopore shape. Furthermore, critical energy release rate was found to increase with increasing ligament length (also known as pore wall thickness). Finally, the results highlighted the importance of nanopore structures, which must be taken into account when studying fracture mechanisms in porous materials. Based on our findings, it was proposed that mechanical properties of porous materials can be controlled by nano-engineering pore structures.},
doi = {10.1016/j.commatsci.2020.109881},
journal = {Computational Materials Science},
number = ,
volume = 183,
place = {United States},
year = {Wed Jul 08 00:00:00 EDT 2020},
month = {Wed Jul 08 00:00:00 EDT 2020}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 7 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Geomaterials: their application to environmental remediation
journal, December 2011
- Yamada, Hirohisa; Tamura, Kenji; Watanabe, Yujiro
- Science and Technology of Advanced Materials, Vol. 12, Issue 6
Freeze casting of porous materials: review of critical factors in microstructure evolution
journal, January 2012
- Li, W. L.; Lu, K.; Walz, J. Y.
- International Materials Reviews, Vol. 57, Issue 1
An overview of engineered porous material for energy applications: a mini-review
journal, November 2017
- Vekariya, Rohit L.; Dhar, Abhishek; Paul, Pabitra Kumar
- Ionics, Vol. 24, Issue 1
Additive manufacturing technology for porous metal implant applications and triple minimal surface structures: A review
journal, December 2019
- Yuan, Li; Ding, Songlin; Wen, Cuie
- Bioactive Materials, Vol. 4
Bubble Point Measurements of Hydrocarbon Mixtures in Mesoporous Media
journal, February 2017
- Cho, Hyeyoung; Bartl, Michael H.; Deo, Milind
- Energy & Fuels, Vol. 31, Issue 4
A review on the applications of porous materials in solar energy systems
journal, June 2017
- Rashidi, Saman; Esfahani, Javad Abolfazli; Rashidi, Abbas
- Renewable and Sustainable Energy Reviews, Vol. 73
Thermal conductivity of porous materials
journal, July 2013
- Smith, David S.; Alzina, Arnaud; Bourret, Julie
- Journal of Materials Research, Vol. 28, Issue 17
Effects of Pore Morphology and Bone Ingrowth on Mechanical Properties of Microporous Titanium as an Orthopaedic Implant Material
journal, January 2004
- Li, Huanlong; Oppenheimer, Scott M.; Stupp, Samuel I.
- MATERIALS TRANSACTIONS, Vol. 45, Issue 4
Effect of Pore Size, Morphology and Orientation on the Bulk Stiffness of a Porous Ti35Nb4Sn Alloy
journal, April 2018
- Torres-Sanchez, Carmen; McLaughlin, John; Bonallo, Ross
- Journal of Materials Engineering and Performance, Vol. 27, Issue 6
Size Effects on the Mechanical Behavior of Nanoporous Au
journal, October 2006
- Biener, Juergen; Hodge, Andrea M.; Hayes, Joel R.
- Nano Letters, Vol. 6, Issue 10
Pore and ligament size control, thermal stability and mechanical properties of nanoporous single crystals of gold
journal, January 2017
- Koifman Khristosov, Maria; Dishon, Shiri; Noi, Imrit
- Nanoscale, Vol. 9, Issue 38
Size dependence of effective Young’s modulus of nanoporous gold
journal, February 2007
- Mathur, Anant; Erlebacher, Jonah
- Applied Physics Letters, Vol. 90, Issue 6
Fractal pore structure of sedimentary rocks: Simulation by ballistic deposition: FRACTAL PORE STRUCTURE OF SEDIMENTARY ROCKS
journal, February 2003
- Dutta, Tapati; Tarafdar, S.
- Journal of Geophysical Research: Solid Earth, Vol. 108, Issue B2
Finite element analysis of fracture statistics of ceramics: Effects of grain size and pore size distributions
journal, February 2018
- Ozaki, Shingo; Aoki, Yuya; Osada, Toshio
- Journal of the American Ceramic Society, Vol. 101, Issue 7
A short and versatile finite element multiscale code for homogenization problems
journal, August 2009
- Abdulle, Assyr; Nonnenmacher, Achim
- Computer Methods in Applied Mechanics and Engineering, Vol. 198, Issue 37-40
A numerical-homogenization based phase-field fracture modeling of linear elastic heterogeneous porous media
journal, April 2020
- He, Bang; Schuler, Louis; Newell, Pania
- Computational Materials Science, Vol. 176
Multiscale modeling of bone fracture using cohesive finite elements
journal, May 2013
- Ural, Ani; Mischinski, Susan
- Engineering Fracture Mechanics, Vol. 103
Computational homogenization for adhesive and cohesive failure in quasi-brittle solids: COMPUTATIONAL HOMOGENIZATION FOR FAILURE IN QUASI-BRITTLE SOLIDS
journal, March 2010
- Verhoosel, Clemens V.; Remmers, Joris J. C.; Gutiérrez, Miguel A.
- International Journal for Numerical Methods in Engineering, Vol. 83, Issue 8-9
A comparative molecular dynamics-phase-field modeling approach to brittle fracture
journal, December 2016
- Patil, Sandeep P.; Heider, Yousef; Hernandez Padilla, Carlos Alberto
- Computer Methods in Applied Mechanics and Engineering, Vol. 312
Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene
journal, June 2019
- Hansen-Dörr, Arne Claus; Wilkens, Lennart; Croy, Alexander
- Computational Materials Science, Vol. 163
Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method
journal, February 2016
- Chakraborty, Pritam; Zhang, Yongfeng; Tonks, Michael R.
- Computational Materials Science, Vol. 113
A Molecular Dynamics Study of the Mechanical Properties of Twisted Bilayer Graphene
journal, August 2018
- Liu, Aaron; Peng, Qing
- Micromachines, Vol. 9, Issue 9
Wetting of chemically heterogeneous striped surfaces: Molecular dynamics simulations
journal, June 2018
- Nguyen, Chinh Thanh; Barisik, Murat; Kim, BoHung
- AIP Advances, Vol. 8, Issue 6
A molecular dynamics study on cooling rate effect on atomic structure of solidified silver nanoparticles
journal, August 2019
- Vo, Truong Quoc; Kim, BoHung
- The European Physical Journal D, Vol. 73, Issue 8
Near-surface viscosity effects on capillary rise of water in nanotubes
journal, November 2015
- Vo, Truong Quoc; Barisik, Murat; Kim, BoHung
- Physical Review E, Vol. 92, Issue 5
A Review on Brittle Fracture Nanomechanics by All-Atom Simulations
journal, July 2019
- Patil, Sandeep P.; Heider, Yousef
- Nanomaterials, Vol. 9, Issue 7
Atomistic aspects of fracture
journal, February 2015
- Bitzek, Erik; Kermode, James R.; Gumbsch, Peter
- International Journal of Fracture, Vol. 191, Issue 1-2
Size effects on the fracture of microscale and nanoscale materials
journal, July 2018
- Taloni, Alessandro; Vodret, Michele; Costantini, Giulio
- Nature Reviews Materials, Vol. 3, Issue 7
Evolution of the pore size distribution in sheared binary glasses
journal, November 2017
- Priezjev, Nikolai V.; Makeev, Maxim A.
- Physical Review E, Vol. 96, Issue 5
Effects of pore design on mechanical properties of nanoporous silicon
journal, February 2017
- Winter, Nicholas; Becton, Matthew; Zhang, Liuyang
- Acta Materialia, Vol. 124
Structure-property relationships in nanoporous metallic glasses
journal, March 2016
- Şopu, D.; Soyarslan, C.; Sarac, B.
- Acta Materialia, Vol. 106
Mesoporous Silica Applications
journal, November 2007
- Giraldo, L. F.; López, B. L.; Pérez, L.
- Macromolecular Symposia, Vol. 258, Issue 1
Mesoporous Silica Nanoparticles for Drug Delivery and Biosensing Applications
journal, April 2007
- Slowing, I. I.; Trewyn, B. G.; Giri, S.
- Advanced Functional Materials, Vol. 17, Issue 8
Effects of surface crack on the mechanical properties of Silica: A molecular dynamics simulation study
journal, February 2019
- Chowdhury, Sanjib C.; Wise, Ethan A.; Ganesh, Raja
- Engineering Fracture Mechanics, Vol. 207
Crack propagation in silica from reactive classical molecular dynamics simulations
journal, November 2017
- Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.
- Journal of the American Ceramic Society, Vol. 101, Issue 4
Atomistic mechanisms of crack nucleation and propagation in amorphous silica
journal, July 2019
- Hao, Tengyuan; Hossain, Zubaer M.
- Physical Review B, Vol. 100, Issue 1
Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study
journal, December 2019
- Vo, Truong; Reeder, Brett; Damone, Angelo
- Nanomaterials, Vol. 10, Issue 1
Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF
journal, July 2016
- Chowdhury, Sanjib C.; Haque, Bazle Z.; Gillespie, John W.
- Journal of Materials Science, Vol. 51, Issue 22
Chemical Effects on Subcritical Fracture in Silica From Molecular Dynamics Simulations
journal, November 2018
- Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.
- Journal of Geophysical Research: Solid Earth, Vol. 123, Issue 11
Mechanisms of Silica Fracture in Aqueous Electrolyte Solutions
journal, April 2019
- Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.
- Frontiers in Materials, Vol. 6
Effects of water on the mechanical properties of silica glass using molecular dynamics
journal, October 2019
- Mei, Hai; Yang, Yongjian; van Duin, Adri C. T.
- Acta Materialia, Vol. 178
ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001
- van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
- The Journal of Physical Chemistry A, Vol. 105, Issue 41
A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010
- Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y.
- The Journal of Chemical Physics, Vol. 132, Issue 17
Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics
journal, July 2016
- Yu, Yingtian; Wang, Bu; Wang, Mengyi
- Journal of Non-Crystalline Solids, Vol. 443
Porous Structure of Silica Colloidal Crystals
journal, January 2019
- Galukhin, Andrey; Bolmatenkov, Dmitrii; Emelianova, Alina
- Langmuir, Vol. 35, Issue 6
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008
- Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A.
- The Journal of Physical Chemistry A, Vol. 112, Issue 5
Multi-physics modeling of injected nanoparticles effect on remediation of CO2 leakage through cracks
journal, April 2020
- He, Bang; Newell, Pania
- International Journal of Greenhouse Gas Control, Vol. 95
A modification of the phase-field model for mixed mode crack propagation in rock-like materials
journal, August 2017
- Zhang, Xue; Sloan, Scott W.; Vignes, Chet
- Computer Methods in Applied Mechanics and Engineering, Vol. 322
Phase field modeling of fracture in multi-physics problems. Part III. Crack driving forces in hydro-poro-elasticity and hydraulic fracturing of fluid-saturated porous media
journal, June 2016
- Miehe, Christian; Mauthe, Steffen
- Computer Methods in Applied Mechanics and Engineering, Vol. 304
The virial theorem and stress calculation in molecular dynamics
journal, February 1979
- Tsai, D. H.
- The Journal of Chemical Physics, Vol. 70, Issue 3
Fracture Mechanisms in Organic-Rich Shales: Role of Kerogen
conference, June 2013
- Brochard, Laurent; Hantal, Gyorgy; Laubie, Hadrien
- Fifth Biot Conference on Poromechanics, Poromechanics V
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009
- Stukowski, Alexander
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1
Fracture Surface Energy of Glass
journal, February 1969
- Wiederhorn, S. M.
- Journal of the American Ceramic Society, Vol. 52, Issue 2
The effect of porosity on elastic moduli of YBa2Cu3O7−δ high Tc superconductors
journal, April 1995
- Reddy, R. Ravinder; Prakash, Om; Reddy, P. Venugopal
- Applied Superconductivity, Vol. 3, Issue 4
Nanoindentation of porous bulk and thin films of La0.6Sr0.4Co0.2Fe0.8O3−δ
journal, September 2013
- Chen, Zhangwei; Wang, Xin; Bhakhri, Vineet
- Acta Materialia, Vol. 61, Issue 15
Silica-Based and Borate-Based, Titania-Containing Bioactive Coatings Characterization: Critical Strain Energy Release Rate, Residual Stresses, Hardness, and Thermal Expansion
journal, December 2016
- Rodriguez, Omar; Matinmanesh, Ali; Phull, Sunjeev
- Journal of Functional Biomaterials, Vol. 7, Issue 4
Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations
journal, July 2015
- Bauchy, M.; Laubie, H.; Abdolhosseini Qomi, M. J.
- Journal of Non-Crystalline Solids, Vol. 419
Molecular dynamics simulations of intergranular fracture in UO2 with nine empirical interatomic potentials
journal, September 2014
- Zhang, Yongfeng; Millett, Paul C.; Tonks, Michael R.
- Journal of Nuclear Materials, Vol. 452, Issue 1-3
Atomistic simulations of fatigue crack growth and the associated fatigue crack tip stress evolution in magnesium single crystals
journal, August 2011
- Tang, Tian; Kim, Sungho; Jordon, J. B.
- Computational Materials Science, Vol. 50, Issue 10
Influence of laser nanostructured diamond tools on the cutting behavior of silicon by molecular dynamics simulation
journal, January 2017
- Dai, Houfu; Chen, Genyu; Li, Shaobo
- RSC Advances, Vol. 7, Issue 25
Nanoscale void nucleation and growth and crack tip stress evolution ahead of a growing crack in a single crystal
journal, February 2008
- Xu, Shaowen; Deng, Xiaomin
- Nanotechnology, Vol. 19, Issue 11
Mechanical properties of nanoporous gold in tension
journal, May 2017
- Badwe, Nilesh; Chen, Xiying; Sieradzki, Karl
- Acta Materialia, Vol. 129
Gaining new insights into nanoporous gold by mining and analysis of published images
journal, April 2018
- McCue, Ian; Stuckner, Joshua; Murayama, Mitsu
- Scientific Reports, Vol. 8, Issue 1
Fabrication of different pore shapes by multi-step etching technique in ion-irradiated PET membranes
journal, August 2014
- Mo, D.; Liu, J. D.; Duan, J. L.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 333
Fabrication of large-scale nanoporous nickel with a tunable pore size for energy storage
journal, February 2014
- Qiu, H. -J.; Kang, J. L.; Liu, P.
- Journal of Power Sources, Vol. 247
Fabricating Ceramic Nanostructures with Ductile-like Compression Behavior via Rapid Self-Assembly of Block Copolymer and Preceramic Polymer Blends
journal, December 2018
- Rueschhoff, Lisa M.; Baldwin, Luke A.; Wheeler, Robert
- ACS Applied Nano Materials, Vol. 2, Issue 1
Minimal surface designs for porous materials: from microstructures to mechanical properties
journal, April 2018
- Zheng, Xiaoyang; Fu, Zhibing; Du, Kai
- Journal of Materials Science, Vol. 53, Issue 14