Vibrational dynamics of liquid water in an external electric field

Abstract

In our present study, we have investigated the effects of an externally applied static electric field on the vibrational dynamics of liquid water (D2O) using ab-initio molecular dynamics. The rate...

Vibrational dynamics and spectroscopy of water at porous g-C3N4 and C2N surfaces

“…46,49 According to ref. 46, a computed τ 1 for bulk D 2 O is 1.6 ps. Thus, vibrational dynamics of OD modes are slowed down in the proximity of the g-C 3 N 4 surface, and slightly less so near C 2 N.…”

“…(Note that for centrosymmetric systems other than those studied here, P ( ω 3 , t 2 , ω 1 ) is similar to a two-dimensional IR (2D-IR) spectrum at long waiting times t 2 . 46 )…”

“…We note that for both systems the long time constant, τ 1 , is significantly longer than for bulk liquid water. 46,49 According to ref. 46, a computed τ 1 for bulk D 2 O is 1.6 ps.…”

“…(Note that for centrosymmetric systems other than those studied here, P(o 3 ,t 2 ,o 1 ) is similar to a two-dimensional IR (2D-IR) spectrum at long waiting times t 2 . 46 ) In Fig. 3, we have plotted the distributions for the waiting times t 2 = 10, 100, 750 and 3500 fs for OD modes of water molecules on the g-C 3 N 4 surface.…”