Table of Contents


2020 - PCPP - Soot E-bridge formation PAH

2020 - ApJ - PAHs to carbonaceous dust grain

What is the existence form of cosmic carbon? - Gas phase, PAHs - large PAHs with compact regular structures - PAHs with aliphatic side groups - mixed aromatic/aliphatic structures - Solid phase, dust

COSmIC facility in NASA Ames - carbon-bearing molecules in circumestellar, interstellar and planetary environments - low temperatures and densities - the pulsed discharge nozzle is used as a plasma reactor for the generation of grains

2020 - J. Phys. Chem. C

This paper demonstrates a controllable method to generate PAH oligomers on graphite. The process starts with the fragmentation of PAH in the gas phase using electron impact (60 ~ 70 eV). The dominant fragmentation pathway is the loss of n H2. The resulting PAH radical after mass selection is deposited on graphite with a low kinetic energy (< 6 eV). The absorbed radicals react with each other to form covalently binding PAH dimer, trimer, ..., oligomer.

2017 - ApJ - PAH with atomic carbon

2013 - PNAS - Oligomerization of protein by MD

This paper combines metadynamics and parallel tempering to explore the free energy land scape of protein oligomerization. The oligomerization is assumed to be a multi step process.

  1. Folding of monomer
  2. Dimerization of two prefolded monomers (avoid sampling irrelevant regions of the configuration space at high temperature used in the parallel tempering)
  3. Trimerization

Borrow from replica exchange in MD, can we perform operations on multiple candidates in GOFEE?

2013 - JPCA - PAH dimer in soot formation

(U)PM6 and (U)M06-2X almost predicts the same optimized structure of PAH dimers and bond features including: - the bond order - the number of bonds - the bonding sites