Effect of different epoxide and hydroxyl ratios on the heat transport and melting points of graphene/paraffin

Molecular dynamics simulations of phase change materials for thermal energy storage: a review

“…MSD behavior was similar to that of thermal conductivity. Li et al 96 studied the molecular dynamics simulation of n -eicosane paraffin containing functionalized graphene. Two kinds of oxygen functional groups were used on graphene surfaces with different ratios of epoxide and hydroxyl groups.…”

“…These materials have simple structures and can be simulated using the hybrid potentials of PCFF and Leonard-Jones using the molecular dynamics method as one of the best force fields. Albeit, as listed in Table 1, several force fields were utilized for PCMs such as Snyder force field, 28 Ryckaert and Bellemans, 29,31 COMPASS, 41,45,51,65–67,70,78–81,87,96,102–108 PYS, 43,50 Weber, 47 Buckingham, 49,54 NERD, 53,68,71–73,86,94,97 EIM, 55 GROMOS, 57,60,61 CHARMM, 59,83,90 OPLSAA, 64,109 Universal force field (UFF), 75,82,95,111 PCFF, 37,76,84,85 TraPPE, 77 Dreiding, 89 Born–Mayer–Huggins (BMH), 93 GAFF, 98,101 CVFF. 110 Some of the utilized force fields were placed in the simulated material box of Table 8 in {} signs.…”