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RESEARCH PAPER · The Journal of Physical Chemistry A · 2022

Reactive Molecular Dynamics Simulations of the Depolymerization of Polyethylene Using Graphene-Oxide-Supported Platinum Nanoparticles

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12 direct citing papers in this saved network. Explore the next layer with second-order citations.

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Reactive Molecular Dynamics Simulations of the Depolymerization of Polyethylene Using Graphene-Oxide-Supported Platinum NanoparticlesOriginalThe dynamics of metal nanoparticles on a supporting interacting substrate12Hybrid substitution workflows should accelerate the uptake of chemical recyclates in polymer formulations4Modeling and simulations for 2D materials: a ReaxFF perspective39Quantifying Defects and Finite Size Effects in Graphene Oxide Models1Surface Modification Engineering of Graphene for Enhanced Trapping and Disruptive Interaction with Sars-Cov-2 3cl Mpro0Quantifying defects in graphene oxide structures9Direct synthesis of small-sized platinum nanoflowers loaded on carbon supports as highly efficient and stable uricase-like nanozyme9Investigating the polyethylene degradation mechanism using docking and molecular dynamics simulations12The interface hydrophilic–hydrophobic integration of fluorinated defective graphene towards biomedical applications4Population Balance Models for Catalytic Depolymerization: From Elementary Steps to Multiphase Reactors8Multiscale Simulation of Reactive Polymeric Systems With RMD and SPH Transport Modeling0Improving individual committor estimates and data efficiency in reaction coordinate tests with the empirical Bayes method1

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  1. The dynamics of metal nanoparticles on a supporting interacting substrate

    The Journal of Chemical Physics · 2022-08-22

    Gazi Mahmud, Hao Zhang, Jack F. Douglas

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  2. Hybrid substitution workflows should accelerate the uptake of chemical recyclates in polymer formulations

    Current Opinion in Green and Sustainable Chemistry · 2023-03-06

    Attila W. Kovács, Philippe Nimmegeers, Ana Cunha, Joost Brancart, Seyed Soheil Mansouri, Rafiqul Gani, Pieter Billen

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  3. Modeling and simulations for 2D materials: a ReaxFF perspective

    2D Materials · 2023-05-23

    Nadire Nayir, Qian Jin Mao, Tao Wang, Małgorzata Kowalik, Yuwei Zhang, Mengyi Wang, Swarit Dwivedi, Ga-Un Jeong, Yun Kyung Shin, Adri C. T. van Duin

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  4. Quantifying Defects and Finite Size Effects in Graphene Oxide Models

    arXiv (Cornell University) · 2023-06-23

    Sownyak Mondal, Soumya Bikash Ghosh

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  5. Surface Modification Engineering of Graphene for Enhanced Trapping and Disruptive Interaction with Sars-Cov-2 3cl Mpro

    SSRN Electronic Journal · 2024-01-01

    Jiawen Wang, Yi Yu, Huilong Dong, Yujin Ji, Weihua Ning, Youyong Li

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  6. Quantifying defects in graphene oxide structures

    Carbon Trends · 2024-01-12

    Sownyak Mondal, Soumya Ghosh

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  7. Direct synthesis of small-sized platinum nanoflowers loaded on carbon supports as highly efficient and stable uricase-like nanozyme

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2024-07-07

    Yan Liu, Lingcen Jin, Hongyan Zhang, Rong Hua Guo

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  8. Investigating the polyethylene degradation mechanism using docking and molecular dynamics simulations

    Environmental Science and Pollution Research · 2024-11-19

    Hong-Giang Hoang, ‬Huu-Tuan Tran, Minh‐Ky Nguyen, Ngoc Son Hai Nguyen, Bùi Thị Phương Thuý

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  9. The interface hydrophilic–hydrophobic integration of fluorinated defective graphene towards biomedical applications

    Physical Chemistry Chemical Physics · 2025-01-01

    Jiawen Wang, Yi Qing Yu, Huilong Dong, Yujin Ji, Weihua Ning, Youyong Li

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  10. Population Balance Models for Catalytic Depolymerization: From Elementary Steps to Multiphase Reactors

    Accounts of Chemical Research · 2025-05-16

    Lela K. Manis, Jiankai Ge, Changhae Andrew Kim, Emmanuel Ejiogu, Ziqiu Chen, Ryan D. Yappert, Baron Peters

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  11. Multiscale Simulation of Reactive Polymeric Systems With RMD and SPH Transport Modeling

    IGI Global eBooks · 2026-03-04

    Amirhosein Yazdanbakhsh, Vahid Haddadi‐Asl, Elahe Abdollahi, Sajede Narjili, Mehrnoosh Airam, Hadi Rostamipoor

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  12. Improving individual committor estimates and data efficiency in reaction coordinate tests with the empirical Bayes method

    The Journal of Chemical Physics · 2026-05-04

    Akshay Gurumoorthi, Baron Peters

    Read original paper ↗ ·