Structure and Dynamics of Aqueous and Aqueous-Hydrocarbon Fluids between Charged Surfaces Yongsheng Leng, Department of Mechanical and Aerospace Engineering, The George Washington University, Washington, D.C. 20052
basal spacing (A)
20 19 18 17 16
water content Experimental data
15 14 13 12 11 10
MD simulation (Cygan's work)
0
0.1
0.2
0.3
0.4
M_h2o/M_clay
A snapshot of the two-layer aqueous hydration film near Na-montmorillonite clay surface 0.035
0.995
0.03
0.99
0.025
0.985
0.02
0.98
0.015
0.975
0.01
0.97
0.005
0.965
0 300
350
400 Temperature (K)
450
500
mole fraction of water
mole fraction of methane
1
Swelling curves predicted by GCMC molecular simulations agree with experimental and other MD simulation results for a Na-montmorillonite clay mole fraction of methane (simulation) mole fraction of methane (Duan's equation) mole fraction of water (simulation) mole fraction of water (Duan's equation)
Mole fraction of water and methane in the mixture in gas phase
