A close-packed sphere model for characterising porous networks in atomistic simulations and its application in energy storage and conversion
Journal article
Nair, M., Khaitan, A., Owhala, A., Chandraa, I., Belgamwar, S., Mishra, R., Goel, S. and Roy, T. (2024). A close-packed sphere model for characterising porous networks in atomistic simulations and its application in energy storage and conversion. Carbon. 225. https://doi.org/10.1016/j.carbon.2024.119089
| Authors | Nair, M., Khaitan, A., Owhala, A., Chandraa, I., Belgamwar, S., Mishra, R., Goel, S. and Roy, T. |
|---|---|
| Abstract | Hierarchical (micro, meso & macro) porosity in materials plays a crucial role in influencing the movement of ions which governs the energy and power density during energy storage and conversion. The extant available methods to characterise porosity across scales (nano to meso to macro) lacks rigour and accuracy. Having accurate assessment of the porosity in materials can unlock new designs of electrodes for energy efficient energy storage and conversion devices such as batteries, supercapacitors and fuel cells. Through this work, we report the systematic development of a method to fully characterise the carbon porous networks using a molecular dynamics simulation testbed. Our work entails modelling and simulation of porous carbon structures using quenched molecular dynamics (QMD) simulations using Gaussian Approximation potential (GAP) and benchmarking the results with prior literature. This modelling technique can reliably be used for quantitative characterisation of the interconnectivity in porous structures to study ionic movements and charge transfer mechanisms. A new parameter, namely nearest neighbour search (NNS) coefficient was introduced to quantify homogeneity and networking in the porous structures. NNS coefficient increased from 1.62 to 1.92 with decrease of the annealing temperature from 8000 K to 4000 K in carbon. The procedure outlined was although tested on porous carbon networks, but adaptable to study any other material system at multi-length scales. |
| Keywords | Molecular dynamics, Porous materials, Pore interconnectivity, Sphere pore model, Nearest neighbour search |
| Year | 2024 |
| Journal | Carbon |
| Journal citation | 225 |
| Publisher | Elsevier |
| ISSN | 0008-6223 |
| Digital Object Identifier (DOI) | https://doi.org/10.1016/j.carbon.2024.119089 |
| Web address (URL) | https://www.sciencedirect.com/science/article/pii/S0008622324003087?casa_token=_BcmAiitT9sAAAAA:UekE430lwjsAQVzAMmFWXJ6eIIaIaptB9aR1jMkYuP98D747WJ4lB46roGc8CWCuHpsn1YTB |
| Publication dates | |
| 29 Mar 2024 | |
| Publication process dates | |
| Accepted | 29 Mar 2024 |
| Deposited | 26 Apr 2024 |
| Accepted author manuscript | License File Access Level Open |
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Nguyen, D., Pissard, A., Fernandez Pierna, J.A., Rogez, H., Souza, J., Dortu, F., Goel, S., Hernandez, Y. and Baeten, V. (2022). A method for non-destructive determination of cocoa bean fermentation levels based on Terahertz hyperspectral imaging. International Journal of Food Microbiology. 365 (109537). https://doi.org/10.1016/j.ijfoodmicro.2022.109537Thermal response of multi-layer UV crosslinked PEGDA hydrogels
Khalili, M. H., Afsar, A., Zhang, R., Wilson, S., Dossi, E., Goel, S., Impey, S. A. and Aria, A. I. (2022). Thermal response of multi-layer UV crosslinked PEGDA hydrogels. Polymer Degradation and Stability. 195, p. 109805. https://doi.org/10.1016/j.polymdegradstab.2021.109805Nanomaterials based Biosensing: Methods and principle of detection
Kumar, N., Goel, G. and Goel, S. (2022). Nanomaterials based Biosensing: Methods and principle of detection. in: Joshi SN and Chandra P (ed.) Advanced Micro and Nano Manufacturing Technologies - Applications in Biochemical and Biomedical Engineering Springer Nature.Critical Review of Nanopillar-Based Mechanobactericidal Systems
Hawi, Sara, Goel, S., Kumar, V., Pearce, Oliver, Ayre, Wayne Nishio and Ivanova, E. (2022). Critical Review of Nanopillar-Based Mechanobactericidal Systems. ACS Applied Nano Materials. 5 (1), pp. 1-17. https://doi.org/10.1021/acsanm.1c03045Clay Swelling: Role of Cations in Stabilizing/Destabilizing Mechanisms.
Chen, W., Grabowski, Robert C and Goel, S. (2022). Clay Swelling: Role of Cations in Stabilizing/Destabilizing Mechanisms. ACS Omega. 7 (4), pp. 3185-3191. https://doi.org/10.1021/acsomega.1c04384Influence of Tool Geometry and Process Parameters on the Properties of Friction Stir Spot Welded Multiple (AA 5754 H111) Aluminium Sheets.
Labus Zlatanovic, D., Balos, S., Bergmann, J., Rasche, Stefan, Pecanac, M. and Goel, S. (2021). Influence of Tool Geometry and Process Parameters on the Properties of Friction Stir Spot Welded Multiple (AA 5754 H111) Aluminium Sheets. Materials. 14 (5). https://doi.org/ma14051157Powder Bed Fusion Additive Manufacturing Using Critical Raw Materials: A Review.
Popov, V., Grilli, M., Koptyug, A., Jaworska, L., Katz-Demyanetz, A., Klobčar, D., Balos, S., Postolnyi, B. and Goel, S. (2021). Powder Bed Fusion Additive Manufacturing Using Critical Raw Materials: A Review. Materials. 14 (4). https://doi.org/ma14040909Solutions of Critical Raw Materials Issues Regarding Iron-Based Alloys.
Novák, P., Belezze, T., Cabibbo, M., Gamsjäger, Ernst, Wiessner, Manfred, Rajnovic, D., Jaworska, L., Hanus, P., Shishkin, A., Goel, G. and Goel, Saurav (2021). Solutions of Critical Raw Materials Issues Regarding Iron-Based Alloys. Materials. 14 (4). https://doi.org/ma14040899Development of carbonaceous tin-based solder composite achieving unprecedented joint performance
Hawi, S., Gharavian, S., Burda, M., Goel, S., Lotfian, S., Khaleque, T. and Yazdani Nezhad, H. (2021). Development of carbonaceous tin-based solder composite achieving unprecedented joint performance . Emergent Materials. 4, pp. 1679-1696. https://doi.org/10.1007/s42247-021-00337-9Experimental investigation on microwave sintered composite tool for electro-discharge machining of Titanium alloy
Sahu, A.K., Mahapatra, S.S., Bhoi, N.K., Singh, H., Leite, M. and Goel, S. (2021). Experimental investigation on microwave sintered composite tool for electro-discharge machining of Titanium alloy. Journal of Materials Engineering and Performance. https://doi.org/10.1007/s11665-021-06546-xNanofabrication route to achieve sustainable production of next generation defect-free graphene: analysis and characterisation
Misra, S., Katiyar, N.K., Kumar, A., Goel, S. and Biswas, K. (2021). Nanofabrication route to achieve sustainable production of next generation defect-free graphene: analysis and characterisation. Nanofabrication. 6 (1), pp. 36-43. https://doi.org/10.1515/nanofab-2020-0101Fabrication of three-dimensional sin-shaped ripples using a multi-tip diamond tool based on the force modulation approach
Wang, Y., Fan, P., Luo, X., Geng, Y., Goel, S., Wu, W., Li, G. and Yan, Y. (2021). Fabrication of three-dimensional sin-shaped ripples using a multi-tip diamond tool based on the force modulation approach. Journal of Manufacturing Processes. 72, p. 262. https://doi.org/10.1016/j.jmapro.2021.10.032Computational prediction of electrical and thermal properties of graphene and BaTiO3 reinforced epoxy nanocomposites
Mishra, R.K., Goel, S. and Nezhad, H.Y. (2021). Computational prediction of electrical and thermal properties of graphene and BaTiO3 reinforced epoxy nanocomposites. BioMaterials and Polymers Horizons. 1 (1), pp. 1-14.Role of Thermal Spray in Combating Climate Change
Viswanathan, V., Kumar, N., Goel, G., Matthews, A. and Goel, S. (2021). Role of Thermal Spray in Combating Climate Change. Emergent Materials. https://doi.org/10.1007/s42247-021-00307-1A Bibliometric Study on Biomimetic and Bioinspired Membranes for Water Filtration
Goel, G., Hélix-Nielsen, C., Upadhyaya, H. and Goel, S. (2021). A Bibliometric Study on Biomimetic and Bioinspired Membranes for Water Filtration . npj Clean Water. 4. https://doi.org/10.1038/s41545-021-00131-4High yield recovery of 2,3-butanediol from fermented broth accumulated on xylose rich sugarcane bagasse hydrolysate using aqueous two-phase extraction system
Narisetty, V., Amraoui, Y., Abdullah, A., Ahmad, E., Agrawal, D., Parameswaran, B., Pandey, A., Goel, S. and Kumar, V. (2021). High yield recovery of 2,3-butanediol from fermented broth accumulated on xylose rich sugarcane bagasse hydrolysate using aqueous two-phase extraction system. Bioresource Technology. 337, p. 125463. https://doi.org/10.1016/j.biortech.2021.125463An analytical model to predict the depth of sub-surface damage for grinding of brittle materials
Yin, J., Bai, Q., Goel, S., Zhou, P. and Zhang, B. (2021). An analytical model to predict the depth of sub-surface damage for grinding of brittle materials. CIRP Journal of Manufacturing Science and Technology . 33, pp. 454-464. https://doi.org/10.1016/j.cirpj.2021.03.019Large scale manufacturing route to metamaterial coatings using thermal spray techniques and their response to solar radiation
Faisal, N.H., Sellami, N., Venturi, F., Hussain, T., Mallick, T., Muhammad-Sukki, F., Bishop, A., Upadhyaya, H., Kumar, N. and Goel, S. (2021). Large scale manufacturing route to metamaterial coatings using thermal spray techniques and their response to solar radiation. Emergent Materials. https://doi.org/10.1007/s42247-021-00252-zNature inspired materials: Emerging trends and prospects
Kumar, N., Goel, G., Hawi, S. and Goel, S. (2021). Nature inspired materials: Emerging trends and prospects . NPG Asia Materials. 15 (56). https://doi.org/10.1038/s41427-021-00322-yEmergence of machine learning in the development of high entropy alloy and their prospects in advanced engineering applications
Kumar, N., Goel, G. and Goel, S. (2021). Emergence of machine learning in the development of high entropy alloy and their prospects in advanced engineering applications. Emergent Materials. https://doi.org/10.1007/s42247-021-00249-8Atomic scale friction studies on single crystal GaAs using AFM and molecular dynamics simulation
Fan, P., Goel, S., Luo, X. and Upadhyaya, H. (2021). Atomic scale friction studies on single crystal GaAs using AFM and molecular dynamics simulation. Nanomanufacturing and Metrology. https://doi.org/10.1007/s41871-021-00109-3Molecular dynamics simulation of AFM tip-based hot scratching of nanocrystalline GaAs
Fan, P., Goel, S., Luo, X., Yan, Y., Geng, Y., He, Y. and Wang, Y. (2021). Molecular dynamics simulation of AFM tip-based hot scratching of nanocrystalline GaAs. Materials Science in Semiconductor Processing. 130, p. 105832. https://doi.org/10.1016/j.mssp.2021.105832Origins of ductile plasticity in a polycrystalline gallium arsenide during scratching: MD simulation study
Fan, P., Goel, S., Luo, X., Yan, Y., Geng, Y. and He, Y. (2021). Origins of ductile plasticity in a polycrystalline gallium arsenide during scratching: MD simulation study. Applied Surface Science. 552, p. 149489. https://doi.org/10.1016/j.apsusc.2021.149489In-depth microscopic characterisation of the weld faying interface revealing stress-induced metallurgical transformations during friction stir spot welding
Zlatanovi, D. L., Balos, S., Bergmann, J. P., Rasche, S., Zavašnik, J., Panchal, V., Sidjanin, L. and Goel, S. (2021). In-depth microscopic characterisation of the weld faying interface revealing stress-induced metallurgical transformations during friction stir spot welding. International Journal of Machine Tools and Manufacture. 164, p. 103716.Novel hybrid method to additively manufacture denser graphite structures using Binder Jetting.
Popov, V., Fleisher, A., Muller-Kamskii, G., Shishkin, A., Katz-Demyanetz, A., Travitzky, N. and Goel, S. (2021). Novel hybrid method to additively manufacture denser graphite structures using Binder Jetting. Scientific Reports. 11 (1), p. 2438. https://doi.org/10.1038/s41598-021-81861-wUsing circular economy principles to recycle materials in guiding the design of a wet scrubber-reactor for indoor air disinfection from coronavirus and other pathogens.
Shishkin, A., Goel, G., Baronins, J., Ozolins, J., Hoskins, C. and Goel, S. (2021). Using circular economy principles to recycle materials in guiding the design of a wet scrubber-reactor for indoor air disinfection from coronavirus and other pathogens. Environmental technology & innovation. 22, p. 101429. https://doi.org/10.1016/j.eti.2021.101429Bactericidal surfaces: An emerging 21st-century ultra-precision manufacturing and materials puzzle
Larrañaga-Altuna, M., Zabala, A., Llavori, I., Pearce, O., Nguyen, D., Caro, J., Mescheder, Holger, Endrino, J., Goel, G., Ayre, W., Seenivasagam, R., Tripathy, D., Armstrong, Joe and Goel, S. (2021). Bactericidal surfaces: An emerging 21st-century ultra-precision manufacturing and materials puzzle. Applied Physics Reviews. 8 (2), p. 021303. https://doi.org/10.1063/5.0028844The importance of wavelength for tight temperature control during μ-laser-assisted machining
Dennis, Ashley, Goel, S., Al-Sayegh, Rajab and O’Neill, William (2020). The importance of wavelength for tight temperature control during μ-laser-assisted machining. Journal of Micromanufacturing. 4 (1), pp. 93-98. https://doi.org/10.1177/2516598420917866An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of Gallium Arsenide
Fan, P., Goel, S., Luo, X., Yan, Y., Geng, Y. and Wang, Y. (2020). An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of Gallium Arsenide. Computational Materials Science. 187, p. 110115. https://doi.org/10.1016/j.commatsci.2020.110115New insights into the methods for predicting ground surface roughness in the age of digitalisation
Yuhang, P., Ping, Z., Ying, Y., Anupam, A., Yonghao, W., Dongming, G. and Goel, S. (2020). New insights into the methods for predicting ground surface roughness in the age of digitalisation. Precision Engineering. 67, pp. 393-418. https://doi.org/10.1016/j.precisioneng.2020.11.001Horizons of modern molecular dynamics simulation in digitalised solid freeform fabrication with advanced materials
Goel, S., Knaggs, M., Goel, G., Zhou, X. W., Upadhyaya, H.M., Thakur, V. F., Kumar, V., Bizarri, G., Tiwari, A., Murphy, A., Stukowskii, A. and Matthewsj, A. (2020). Horizons of modern molecular dynamics simulation in digitalised solid freeform fabrication with advanced materials. Materials Today Chemistry. 18, p. 100356. https://doi.org/10.1016/j.mtchem.2020.100356Surface Defect incorporated Diamond Machining of Silicon
Khatri, N., Barkachary, B.M., Muneeswaran, B/, Al-Sayegh, R., Luo, X. and Goel, S. (2020). Surface Defect incorporated Diamond Machining of Silicon. International Journal of Extreme Manufacturing. 2 (4). https://doi.org/10.1088/2631-7990/abab4aDistribution of shallow NV centers in diamond revealed by photoluminescence spectroscopy and nanomachining
Jadidi, M.F., Ozer, H.O., Goel, S, Kilpatrick, J.I., McEvoy, N., McCloskey, D., Donegan, J.F. and Cross, G.L.W. (2020). Distribution of shallow NV centers in diamond revealed by photoluminescence spectroscopy and nanomachining. Carbon. 167, pp. 114-121. https://doi.org/10.1016/j.carbon.2020.04.086Elastic recovery of monocrystalline silicon during ultra-fine rotational grinding
Huang, N., Yan, Y., Zhou, P., Kang, R., Guo, D. and Goel, S. (2020). Elastic recovery of monocrystalline silicon during ultra-fine rotational grinding. Precision Engineering. 65, pp. 64-71. https://doi.org/10.1016/j.precisioneng.2020.05.004Resilient and Agile Engineering Solutions to Address Societal Challenges like Coronavirus Pandemic
Goel, S., Hawi, S., Goel, G., Thakur, V.K., Pearce, O., Hoskins, C., Hussain, T., Agrawal, A., Upadhyaya, H., Cross, G. and Barber, A. (2020). Resilient and Agile Engineering Solutions to Address Societal Challenges like Coronavirus Pandemic. Materials Today Chemistry. https://doi.org/10.1016/j.mtchem.2020.100300The Critical Raw Materials in Cutting Tools for Machining Applications: A Review
Goel, S. (2020). The Critical Raw Materials in Cutting Tools for Machining Applications: A Review. Materials . 13 (1377). https://doi.org/10.3390/ma13061377An experimental study on lap joining of multiple sheets of aluminium alloy (AA 5754) using friction stir spot welding
Goel, S., Zlatanovic DL and Balos S (2020). An experimental study on lap joining of multiple sheets of aluminium alloy (AA 5754) using friction stir spot welding. International Journal of Advanced Manufacturing Technology. 107, pp. 3093-3107. https://doi.org/10.1007/s00170-020-05214-zTowards an improved understanding of plasticity, friction and wear mechanisms in precipitate containing AZ91 Mg alloy
Kumar D, Goel, S., Gosvami N and Jain J (2020). Towards an improved understanding of plasticity, friction and wear mechanisms in precipitate containing AZ91 Mg alloy. Materialia. 10, p. 100640. https://doi.org/10.1016/j.mtla.2020.100640Functional evaluation and testing of a newly developed Teleost’s Fish Otolith derived biocomposite coating for healthcare
Goel, S, Montanez, N. D., Carreno, H., Escobar, P., Estupinan, H. A., Pena, D. Y. and Endrino, J. L. (2020). Functional evaluation and testing of a newly developed Teleost’s Fish Otolith derived biocomposite coating for healthcare. Scientific Reports. 10 (1), pp. 1-16. https://doi.org/10.1038/s41598-019-57128-wFused deposition modeling-based additive manufacturing (3D printing): techniques for polymer material systems
Daminabo, S. C., Goel, S, Grammatikos, S. A., Nezhad, H. Y. and Thakur, V. K. (2020). Fused deposition modeling-based additive manufacturing (3D printing): techniques for polymer material systems. Materials Today Chemistry. 16, p. 100248. https://doi.org/10.1016/j.mtchem.2020.100248On the Use of the Theory of Critical Distances with Mesh Control for Fretting Fatigue Lifetime Assessment
Zabala, A., Infante-Garcia, Giner, E., Goel, S., Endrino, J.L. and Llavori, I. (2020). On the Use of the Theory of Critical Distances with Mesh Control for Fretting Fatigue Lifetime Assessment . Tribology International . 142, p. 105985. https://doi.org/https://doi.org/10.1016/j.triboint.2019.105985Benchmarking of several material constitutive models for tribology, wear, and other mechanical deformation simulations of Ti6Al4V
Liu C, Goel S, Llavori I, Stolf P, Giusca CL, Zabala A, Kohlscheen J, Paiva JM, Endrino JL and Veldhuis SC Fox Rabinovich GS (2019). Benchmarking of several material constitutive models for tribology, wear, and other mechanical deformation simulations of Ti6Al4V. Journal of the Mechanical Behavior of Biomedical Materials. 97, pp. 126-137. https://doi.org/10.1016/j.jmbbm.2019.05.013Fabrication of functionalised surfaces on Gum metal (Ti-30Nb) using micromachining
Hawi, S., Dickins, A., Pardal, G.R., Giusca, C., Pearce, O. and Goel, S. (2019). Fabrication of functionalised surfaces on Gum metal (Ti-30Nb) using micromachining . euspen’s 19th International Conference & Exhibition, Bilbao, ES, June 2019. Bilbao 03 - 07 Jun 2019 EUSPEN.Suppressing the Use of Critical Raw Materials in Joining of AISI 304 Stainless Steel Using Activated Tungsten Inert Gas Welding
Balos, S., Dramicanin, M., Janjatovic, P., Zabunov, I., Pilic, B., Goel, S. and Szutkowska, M. (2019). Suppressing the Use of Critical Raw Materials in Joining of AISI 304 Stainless Steel Using Activated Tungsten Inert Gas Welding. Metals. 9 (11), p. 1187. https://doi.org/10.3390/met9111187The role of high-pressure coolant in the wear characteristics of WC-Co tools during the cutting of Ti–6Al–4V
Stolf, P., Paiva, J.M., Ahmed, Y.S., Endrina, J.L., Goel, S. and Veldhuis, S.C. (2019). The role of high-pressure coolant in the wear characteristics of WC-Co tools during the cutting of Ti–6Al–4V. Wear. 440-441, p. 203090. https://doi.org/10.1016/j.wear.2019.203090Molecular dynamics simulation of the elliptical vibration assisted machining (EVAM) of pure iron
Goel S, Martinez FD, Chavoshi SZ, Khatri N and Giusca C (2018). Molecular dynamics simulation of the elliptical vibration assisted machining (EVAM) of pure iron. Journal of Micromanufacturing. 1 (1), pp. 6-19. https://doi.org/10.1177/2516598418765359The possibility of performing FEA analysis of a contact loading process fed by the MD simulation data
Goel S, Iñigo Llavori AZ, Giusca C, Veldhuis SC and Endrino JL (2018). The possibility of performing FEA analysis of a contact loading process fed by the MD simulation data. International Journal of Machine Tools and Manufacture. 134, pp. 79-80. https://doi.org/10.1016/j.ijmachtools.2018.07.003Incipient plasticity in tungsten during nanoindentation: Dependence on surface roughness, probe radius and crystal orientation
Beake B and Goel, S. (2018). Incipient plasticity in tungsten during nanoindentation: Dependence on surface roughness, probe radius and crystal orientation. International Journal of Refractory Metals and Hard Materials. 75, pp. 63-69. https://doi.org/https://doi.org/10.1016/j.ijrmhm.2018.03.020Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten
Goel, S., Cross, G., Stukowski, A., Gamsjager, E., Beake, B. and Agrawal, A. (2018). Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten. Computational Materials Science. 152, pp. 196-210. https://doi.org/https://doi.org/10.1016/j.commatsci.2018.04.044Current trends and future of sequential micro-machining processes on a single machine tool
Chavoshi, S.Z., Goel, S. and Morantz, P. (2017). Current trends and future of sequential micro-machining processes on a single machine tool. Materials & Design. 127, pp. 37-53. https://doi.org/10.1016/j.matdes.2017.04.057Cyclic nanoindentation and nano-impact fatigue mechanisms of functionally graded TiN/TiNi film
Faisal NH, Prathuru AK, Goel S, Ahmed R, Droubi MG, Beake BD and Fu YQ (2017). Cyclic nanoindentation and nano-impact fatigue mechanisms of functionally graded TiN/TiNi film. Shape Memory and Superelasticity. 3, pp. 149-167. https://doi.org/10.1007/s40830-017-0099-yAddressing the discrepancy of finding equilibrium melting point of silicon using MD simulations
Chavoshi SZ, Xu S and Goel S (2017). Addressing the discrepancy of finding equilibrium melting point of silicon using MD simulations. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. https://doi.org/10.1098/rspa.2017.0084Influence of temperature on the anisotropic cutting behaviour of single crystal silicon: A molecular dynamics simulation investigation
Chavoshi, S.Z., Goel, S. and Luo, X. (2016). Influence of temperature on the anisotropic cutting behaviour of single crystal silicon: A molecular dynamics simulation investigation. Journal of Manufacturing Processes. 23, pp. 201-210. https://doi.org/10.1016/j.jmapro.2016.06.009Advances in the surface defect machining (SDM) of hard steels
Rashid, W.B. and Goel, S. (2016). Advances in the surface defect machining (SDM) of hard steels. Journal of Manufacturing Processes. 23, pp. 37-46. https://doi.org/10.1016/j.jmapro.2016.05.007