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. 2022 Jun 6;23(11):6330.
doi: 10.3390/ijms23116330.

Mechanistic Insight into Permeation of Plasma-Generated Species from Vacuum into Water Bulk

Jamoliddin Razzokov  1   2   3   4 , Sunnatullo Fazliev  5   6 , Akbar Kodirov  1   3 , Pankaj AttrI  7   8 , Zhitong Chen  9   10 , Masaharu Shiratani  7   8
Affiliations

Mechanistic Insight into Permeation of Plasma-Generated Species from Vacuum into Water Bulk

Jamoliddin Razzokov et al. Int J Mol Sci. .

Abstract

Due to their potential benefits, cold atmospheric plasmas (CAPs), as biotechnological tools, have been used for various purposes, especially in medical and agricultural applications. The main effect of CAP is associated with reactive oxygen and nitrogen species (RONS). In order to deliver these RONS to the target, direct or indirect treatment approaches have been employed. The indirect method is put into practice via plasma-activated water (PAW). Despite many studies being available in the field, the permeation mechanisms of RONS into water at the molecular level still remain elusive. Here, we performed molecular dynamics simulations to study the permeation of RONS from vacuum into the water interface and bulk. The calculated free energy profiles unravel the most favourable accumulation positions of RONS. Our results, therefore, provide fundamental insights into PAW and RONS chemistry to increase the efficiency of PAW in biological applications.

Keywords: cold atmospheric plasma; free energy profile; molecular dynamics; plasma-activated water; plasma-generated reactive species.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
(a) The positions of seven N2O4 inserted into the model system and separated by a 1 nm distance along the z-axis. (b) The same positions were used to insert seven N2O4 along the z-axis, but randomized on the x-y plane. (c,d) Top views of the model system. N2O4 is represented in VDW view and water molecules are illustrated in licorice view.
Figure 2
Figure 2
FEPs of the hydrophilic ROS obtained by US simulations by calculation of the WHAM method.
Figure 3
Figure 3
FEPs of the hydrophilic RNS obtained by US simulations by calculation of the WHAM method.
Figure 4
Figure 4
FEPs of the hydrophobic RONS were obtained by US simulations by calculation of the WHAM method.
See this image and copyright information in PMC

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