PPPL Modeling Tools for Princeton Research Collaborative Facility

As part of the Princeton Research Collaborative Facility, the PPPL modeling group developed a suite of codes that are available for users. These include two particle-in-cell codes: EDIPIC-2D and LTP-PIC 3D. EDIPIC-2D is an open-source code that includes features for simulations of practical devices and has been used for modelling several plasma devices. LTP-PIC-3D is a high-performance, scalable PIC code that incorporates best programming practices and multi-level parallelism. This code was upgraded to operate efficiently on the latest CPU/GPU architectures for additional performance improvements. Energy-conserving or implicit methods were implemented to speed up simulations [1,2] and the Darwin scheme for electromagnetic simulations [3]. A global model [4] is available for chemistry analysis, see e.g. [5]. We also developed a code for self-consistent simulations of microwave plasma reactors, which includes modules for neutral chemistry and gas flow, electromagnetics, and weakly-ionized nonequilibrium plasma physics and chemistry. Several quantum chemistry codes are used for molecular (Gaussian, GAMESS) and solid-state (VASP, CP2K, DFTB+) dynamics to determine the required reaction rate constants for chemical kinetics. A reliable and compact chemical mechanism of gas-phase methane pyrolysis leading to the formation of large polycyclic aromatic hydrocarbon (PAH) molecules has been developed [6], and so was a solution for nanoparticle formation from condensed vapor [7].