Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods
Fast proton conductors are important materials for catalysis and energy conversion applications. The glassy coordination polymers are an important class of proton conductors due to their good mechanical moldability; however, their conductivity has been limited to ca. 10 mS cm−1 at 100 °C. The system...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-10-01
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| Series: | Materials & Design |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S026412752200716X |
| _version_ | 1811180836139040768 |
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| author | Albert M. Iskandarov Tomofumi Tada |
| author_facet | Albert M. Iskandarov Tomofumi Tada |
| author_sort | Albert M. Iskandarov |
| collection | DOAJ |
| description | Fast proton conductors are important materials for catalysis and energy conversion applications. The glassy coordination polymers are an important class of proton conductors due to their good mechanical moldability; however, their conductivity has been limited to ca. 10 mS cm−1 at 100 °C. The systematic design of coordination polymers with fast proton conduction requires an atomistic simulation method that can describe long-range proton diffusion within an affordable computational time. The methodologies of atomistic simulations are separately limited and cannot fairly describe the long-range proton conduction in non-crystalline materials. In this work, we develop a hybrid approach that combines the molecular dynamics based on a conventional force-field and the kinetic Monte Carlo method, which allows for the large-scale (thousands of atoms) and long time (few nanoseconds) simulation of the long-range ionic diffusion in non-crystalline materials. Based on the developed approach, we propose and confirm a design concept for a fast proton-conducting coordination polymer based on Zn2+ ions and phosphoric acid. |
| first_indexed | 2024-04-11T09:10:00Z |
| format | Article |
| id | doaj.art-0062dcdcbe804e45820916ecb47b0f19 |
| institution | Directory Open Access Journal |
| issn | 0264-1275 |
| language | English |
| last_indexed | 2024-04-11T09:10:00Z |
| publishDate | 2022-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials & Design |
| spelling | doaj.art-0062dcdcbe804e45820916ecb47b0f192022-12-22T04:32:32ZengElsevierMaterials & Design0264-12752022-10-01222111094Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methodsAlbert M. Iskandarov0Tomofumi Tada1Graduate School of Nanobioscience, Yokohama City University, Yokohama 236-0027, Japan; Corresponding authors at: Graduate School of Nanobioscience, Yokohama City University, Yokohama 236-0027, Japan (A.M. Iskandarov), Kyushu University Platform of Inter/Transdisciplinary Energy Research, Fukuoka 819-0395, Japan (T. Tada).Kyushu University Platform of Inter/Transdisciplinary Energy Research, Fukuoka 819-0395, Japan; Materials Research Center for Element Strategy, Tokyo Institute of Technology, Yokohama 226-8503, Japan; Corresponding authors at: Graduate School of Nanobioscience, Yokohama City University, Yokohama 236-0027, Japan (A.M. Iskandarov), Kyushu University Platform of Inter/Transdisciplinary Energy Research, Fukuoka 819-0395, Japan (T. Tada).Fast proton conductors are important materials for catalysis and energy conversion applications. The glassy coordination polymers are an important class of proton conductors due to their good mechanical moldability; however, their conductivity has been limited to ca. 10 mS cm−1 at 100 °C. The systematic design of coordination polymers with fast proton conduction requires an atomistic simulation method that can describe long-range proton diffusion within an affordable computational time. The methodologies of atomistic simulations are separately limited and cannot fairly describe the long-range proton conduction in non-crystalline materials. In this work, we develop a hybrid approach that combines the molecular dynamics based on a conventional force-field and the kinetic Monte Carlo method, which allows for the large-scale (thousands of atoms) and long time (few nanoseconds) simulation of the long-range ionic diffusion in non-crystalline materials. Based on the developed approach, we propose and confirm a design concept for a fast proton-conducting coordination polymer based on Zn2+ ions and phosphoric acid.http://www.sciencedirect.com/science/article/pii/S026412752200716XCoordination polymerProton conductivityAtomistic simulation |
| spellingShingle | Albert M. Iskandarov Tomofumi Tada Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods Materials & Design Coordination polymer Proton conductivity Atomistic simulation |
| title | Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods |
| title_full | Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods |
| title_fullStr | Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods |
| title_full_unstemmed | Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods |
| title_short | Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods |
| title_sort | coordination polymer design for fast proton conduction hybrid atomistic approach based on kinetic monte carlo and molecular dynamics methods |
| topic | Coordination polymer Proton conductivity Atomistic simulation |
| url | http://www.sciencedirect.com/science/article/pii/S026412752200716X |
| work_keys_str_mv | AT albertmiskandarov coordinationpolymerdesignforfastprotonconductionhybridatomisticapproachbasedonkineticmontecarloandmoleculardynamicsmethods AT tomofumitada coordinationpolymerdesignforfastprotonconductionhybridatomisticapproachbasedonkineticmontecarloandmoleculardynamicsmethods |