Page 131 - Gas Wettability of Reservoir Rock Surfaces with Porous Media

Gas-wetting Alteration Agent and Gas-wetting CHAPTER 3 115

FIGURE 3.25
Simplified model of fluorocarbon-wetting alteration agent.

FIGURE 3.26
Frontier molecular orbits of sandstone model 1#.

ΔE 5 EM 2 S==M 2 S 2 EM==M 2 ES==S
“//” indicates that the energy of every system is obtained under the condition
of each equilibrium configuration. Such aprocessing method is known as
supramolecular approach. General provision: the interaction energy value of
mutually attracted systems is negative. Sometimes, it is expressed as binding
energy, which indicates that the interaction energy is negative [9].

The supramolecule approach was used for calculating with the optimized
model along with the HF-3-21Gbase group. All orbital parameters are stan-
dard values [10].

3.3.2.3 CALCULATION RESULT
3.3.2.3.1 Frontier Molecular Orbit of Models
Frontier molecular orbit theory holds that during the process of chemical reac-
tion among molecules, the interaction between frontier molecular orbits, i.e.,
the action of HOMO orbit of one molecule and LUMO orbit of the other mol-
ecule, occurs first. The action process satisfies the orbital symmetry matching
principle and energy matching principle of the frontier molecule at the same
time. See Figs. 3.26 3.29 for the frontier molecular orbit and the energy of