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

Jamoliddin Razzokov, Sunnatullo Fazliev, Akbar Kodirov, Pankaj Attri, Zhitong Chen, Masaharu Shiratani

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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.

Original languageEnglish
Article number6330
JournalInternational journal of molecular sciences
Issue number11
Publication statusPublished - Jun 1 2022

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


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