Hydro gen bondi ng in na noconfined water

Water confined in nanometric geometrie s has a lot of application in diff erent fields such as biology, engineering, geophysics, and atmospheric sciences. Water behav ior in contact with surfaces is different from that of bulk. Therefore, the properties of bu lk water ca nnot be extende d to understand the molecular l evel properties of confined water such as hydrogen bondin g, which affects the physical pro perties of water. The effect of c onfinement on the physical properties of wate r has been studied using both experimental and th eoretical approac hes. Although variou s experime ntal and theoretical res earches exist in this field, not much is known a bout the connection ofmacroscopic properties to t he molecular level properties, such as hydrogen bonding, in confin ed geometries. In th is work we have simulated water c onfined between grap hene surfaces at ambi ent pressur es and over a wide range o f temperatures, to inv estigate structure and dynamics of hydrogen bond network in water.

کلیدواژه ها:

Hydro gen bondin g ، Nanoco nfined fluid ، Molecula r dynamics simulation