ReaxFF

ReaxFF is a program for modeling chemical reactions with atomistic potentials based on the reactive force field approach. In collaboration with the van Duin group, SCM has parallelized and significantly optimized the original ReaxFF code. Reactions in complex chemical mixtures totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer. While traditional force fields have difficulties treating certain elements, such as transition metals, the bond-order based reactive force field can in principle deal with the whole periodic table. We include over 80 ReaxFF force field files for many different combinations of elements. Furthermore, (re)parameterization tools helps to refine force fields or build new parameter sets. ReaxFF has been used over the past decade in various studies of complicated reactive systems, including solvent environments, interfaces, and molecules on metal (oxide) surfaces.


References in zbMATH (referenced in 19 articles )

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  1. Im, Sunyoung; Kim, Hyungjun; Kim, Wonbae; Cho, Maenghyo: Neural network constitutive model for crystal structures (2021)
  2. Li, Hanqing; Xu, Bonan; Jin, Hanhui; Wang, Haiou; Fan, Jianren: Two improved electronegativity equalization methods for charge distribution in large scale non-uniform system (2021)
  3. Wang, Yan; Wu, Hui; Sun, Lizhong; Jiang, Wenjuan; Lu, Chunsheng; Ma, Zengsheng: Coupled electrochemical-mechanical modeling with strain gradient plasticity for lithium-ion battery electrodes (2021)
  4. Aravind Krishnamoorthy, Ankit Mishra, Deepak Kamal, Sungwook Hong, Ken-ichi Nomura, Subodh Tiwari, Aiichiro Nakano, Rajiv Kalia, Rampi Ramprasad, Priya Vashishta: EZFF: Python Library for Multi-Objective Parameterization and Uncertainty Quantification of Interatomic Forcefields for Molecular Dynamics (2020) arXiv
  5. Jiao, Yang; Fish, Jacob: Coupled thermodynamically consistent thermo-mechanical model of silica glass subjected to hypervelocity impact (2020)
  6. O’Hearn, Kurt A.; Alperen, Abdullah; Aktulga, Hasan Metin: Fast solvers for charge distribution models on shared memory platforms (2020)
  7. Xu, Wentao; Jiao, Yang; Fish, Jacob: An atomistically-informed multiplicative hyper-elasto-plasticity-damage model for high-pressure induced densification of silica glass (2020)
  8. Anton A. Raskovalov: azTotMD: Software for non-constant force field molecular dynamics (2019) not zbMATH
  9. Wilson, Mark A.; Grutzik, Scott J.; Chandross, Michael: Continuum stress intensity factors from atomistic fracture simulations (2019)
  10. Tejada, Ignacio G.; Brochard, Laurent; Lelièvre, Tony; Stoltz, Gabriel; Legoll, Frédéric; Cancès, Eric: Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure (2016)
  11. Kim, Wonbae; Chung, Hayoung; Cho, Maenghyo: Anisotropic hyperelastic modeling for face-centered cubic and diamond cubic structures (2015)
  12. Kim, Junghan; Iype, Eldhose; Frijns, Arjan J. H.; Nedea, Silvia V.; van Steenhoven, Anton A.: Development of EEM based silicon-water and silica-water wall potentials for non-reactive molecular dynamics simulations (2014)
  13. Kylasa, S. B.; Aktulga, H. M.; Grama, A. Y.: PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs (2014)
  14. Aktulga, H. M.; Fogarty, J. C.; Pandit, S. A.; Grama, A. Y.: Parallel reactive molecular dynamics: numerical methods and algorithmic techniques (2012) ioport
  15. Bosson, Mael; Grudinin, Sergei; Bouju, Xavier; Redon, Stephane: Interactive physically-based structural modeling of hydrocarbon systems (2012)
  16. Liu, Yilun; Xie, Bo; Zhang, Zhong; Zheng, Quanshui; Xu, Zhiping: Mechanical properties of graphene papers (2012)
  17. Cheng, Gary C.; Venkatachari, Balaji Shankar; Cozmuta, Ioana: Multi-scale simulations of in-depth pyrolysis of charring ablative thermal protection material (2011)
  18. Paparcone, Raffaella; Cranford, Steven; Buehler, Markus J.: Compressive deformation of ultralong amyloid fibrils (2010)
  19. Gale, Julian D.; Rohl, Andrew L.: The general utility lattice program (GULP) (2003)