Multiscale simulation of radiolytic polymer

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This code is writen based on multilevel theoretical calculations and a host of experimental findings, aiming to cope with the complex ionizing radiation effects of polymers. PDMS is taken as the case study and the methodology has good extensibility.

Waitting for information...

(1) Liu, Q., RMD_Digging ToolKit, 2020, https://github.com/dadaoqiuzhi/RMD_Digging, accessed date.
(2) Liu, Q.; Liu, S.; Lv, Y.; Hu, P.; Huang, Y.; Kong, M.; Li, G. Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation. Fuel 2021, 287, 119484, DOI: https://doi.org/10.1016/j.fuel.2020.119484.
(3) Liu, Q.; Huang, W.; Liu, B.; Wang, P.-C.; Chen, H.-B. Gamma Radiation Chemistry of Polydimethylsiloxane Foam in Radiation-Thermal Environments: Experiments and Simulations. ACS Appl. Mat. Interfaces 2021, 13 (34), 41287-41302, DOI: https://doi.org/10.1021/acsami.1c10765.
(4) C. Li, Q. Liu, W. Gong, Z. Zhou, Z. Yao, X. Meng, Study on the atomic scale of thermal and thermo-oxidative degradation of polylactic acid via reactive molecular dynamics simulation, Thermochim. Acta 709 (2022) 179144, DOI: https://doi.org/10.1016/j.tca.2021.179144
(5) Liu, B.; Liu, Q.; Ao, Y.; Wang, P.; Huang, W.; Chen, H. Gamma irradiation-induced degradation of silicone encapsulation. Materials Today Communications 2022, 31, 103476.

Using the software and the scripts in this repository is at your own risk. The software is freeware and it come without any (as in nothing, nada, niente, rien) WARRANTY. Therefore, Neither me nor the Institute of Nuclear Physics and Chemistry is responsible for the loss of data, time, bad results or anything else deriving by the use of my software or this repository. We do not make any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any software, scipts, information, apparatus, product, disclosed process, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial software, product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the People's Republic of China. The views and opinions of authors expressed herein do not necessarily state or reflect those of the People's Republic of China or the Institute of Nuclear Physics and Chemistry, and shall not be used for advertising or product endorsement purposes.

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