4.6 Review

Computer simulations of plasma-biomolecule and plasma-tissue interactions for a better insight in plasma medicine

Journal

JOURNAL OF PHYSICS D-APPLIED PHYSICS
Volume 47, Issue 29, Pages -

Publisher

IOP PUBLISHING LTD
DOI: 10.1088/0022-3727/47/29/293001

Keywords

plasma medicine; simulations; modelling; molecular dynamics; hydrodynamics; plasma-surface interactions

Ask authors/readers for more resources

Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficult-if not impossible-to obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasma-biomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

Article Physics, Applied

Molecular understanding of the possible mechanisms of oligosaccharide oxidation by cold plasma

Maksudbek Yusupov, Debbie Dewaele, Pankaj Attri, Umedjon Khalilov, Frank Sobott, Annemie Bogaerts

Summary: This study unravels the possible mechanisms of oligosaccharide oxidation induced by cold atmospheric plasma (CAP), providing atomic-level insight into the onset of plasma-induced removal of biofilms.

PLASMA PROCESSES AND POLYMERS (2023)

Article Physics, Fluids & Plasmas

Simulation of glow and arc discharges in nitrogen: effects of the cathode emission mechanisms

I Tsonev, J. Boothroyd, St Kolev, A. Bogaerts

Summary: This study developed a 2D axisymmetric model to investigate the influence of the two cathode emission mechanisms on the cathode region and the positive column in a plasma discharge in flowing nitrogen gas. The results show that the electron emission mechanism greatly affects the size and temperature of the cathode region, but has no significant impact on the discharge column at atmospheric pressure. Additionally, it was found that the discharge contraction is enhanced with increasing flow velocity due to increased convective heat loss.

PLASMA SOURCES SCIENCE & TECHNOLOGY (2023)

Article Physics, Fluids & Plasmas

Power concentration determined by thermodynamic properties in complex gas mixtures: the case of plasma-based dry reforming of methane

Omar Biondo, Ashley Hughes, Alex van de Steeg, Stein Maerivoet, Bjoern Loenders, Gerard van Rooij, Annemie Bogaerts

Summary: We investigate the discharge contraction in a microwave plasma at sub-atmospheric pressure in CO2 and CO2/CH4 mixtures, which intensifies the gas heating in the plasma core. The overall mechanism, including plasma contraction and chemical kinetics, is described by power concentration. Thermodynamic calculations and experimental observations are coupled for model validation and understanding of reactor performance in dry reforming of methane.

PLASMA SOURCES SCIENCE & TECHNOLOGY (2023)

Article Physics, Fluids & Plasmas

Assessing neutral transport mechanisms in aspect ratio dependent etching by means of experiments and multiscale plasma modeling

Patrick Vanraes, Syam Parayil Venugopalan, Matthieu Besemer, Annemie Bogaerts

Summary: Various strategies have been developed to cope with aspect ratio dependent etching (ARDE) in chip manufacturing, but they have their own limitations. In this study, we investigated the neutral transport mechanisms in ARDE by conducting experiments and simulations. Our findings suggest that the underlying mechanisms of ARDE involve shadowing and diffuse reflection of neutrals. We also explored different methods to regulate ARDE, with promising results obtained by adjusting the initial hardmask sidewall angle.

PLASMA SOURCES SCIENCE & TECHNOLOGY (2023)

Article Chemistry, Multidisciplinary

NH3 and HNOX Formation and Loss in Nitrogen Fixation from Air with Water Vapor by Nonequilibrium Plasma

Elise Vervloessem, Mikhail Gromov, Nathalie De Geyter, Annemie Bogaerts, Yury Gorbanev, Anton Nikiforov

Summary: The current global energy crisis emphasizes the importance of understanding nonfossil fuel nitrogen fixation pathways for synthetic fertilizer production. This study investigates NH3 gas phase formation from humid N2 and air, demonstrating that adding water vapor increases nitrogen fixation capacity. However, a significant loss mechanism was identified, where HNO2 reacts with NH3 to form NH4NO2, which rapidly decomposes. Approaches to prevent this loss mechanism are discussed, such as in-line removal of HNO2 or direct solvation in liquid.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2023)

Article Chemistry, Multidisciplinary

How important is reactor design for CO2 conversion in warm plasmas?

Rani Vertongen, Annemie Bogaerts

Summary: In this study, we evaluated new electrode configurations in a gliding arc plasmatron (GAP) reactor for CO2 conversion. The reactor design had limited influence on performance, with only slightly higher CO2 conversion compared to the basic GAP reactor design. Surprisingly, we found that different plasma reactors operating at atmospheric pressure showed similar performance, indicating potential performance limits. Further improvements should focus on aspects such as the post-plasma region to maximize the industrial potential of warm plasma technology.

JOURNAL OF CO2 UTILIZATION (2023)

Article Chemistry, Physical

Plasma-based dry reforming of methane in a dielectric barrier discharge reactor: Importance of uniform (sub)micron packings/catalysts to enhance the performance

Jinxin Wang, Kaimin Zhang, Myrjam Mertens, Annemie Bogaerts, Vera Meynen

Summary: This study provides new insights into the effect of (sub)micrometer particle sized materials on plasma-based CO2CH4 reforming. SiO2 spheres with varying particle sizes, including supported metal, were used. The optimal performance was achieved using 740 nm 5 wt% Ni loaded SiO2, significantly improving CO2 and CH4 conversion and energy yield in a fully packed reactor. These findings highlight the importance of selecting a suitable particle size and can guide the rational design of catalysts for plasma-based reactions.

APPLIED CATALYSIS B-ENVIRONMENTAL (2023)

Article Chemistry, Physical

Understanding the effect of morphological change on photocatalytic activity of ZnO nanostructures and reaction mechanism by molecular dynamics

Amugul Esbergenova, Maksudbek Yusupov, Maryam Ghasemitarei, Rivojiddin Jalolov, Mirabbos Hojamberdiev, Ulugbek Shaislamov

Summary: The particle morphology of ZnO nanostructures significantly influences their photocatalytic activity. ZnO nanostructures with a nanostar-like morphology exhibit the highest photocatalytic activity due to the presence of a large number of oxygen vacancy-related defects on the (1 0 1) facet of ZnO.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2023)

Article Chemistry, Applied

Plasma-based CO2 conversion: How to correctly analyze the performance?

Bart Wanten, Rani Vertongen, Robin De Meyer, Annemie Bogaerts

Summary: This critical review provides a comprehensive guideline for authors in the field of plasma-based CO2 conversion, addressing the inconsistent reporting of performance metrics and providing correct definitions for gas conversion in plasma reactors. The paper discusses the importance of considering the change in volumetric flow rate and highlights inconsistencies in reporting energy efficiency. The authors also provide recommendations and good practices to stimulate the further development of this technology.

JOURNAL OF ENERGY CHEMISTRY (2023)

Article Chemistry, Multidisciplinary

Microwave plasma-based dry reforming of methane: Reaction performance and carbon formation

Sean Kelly, Elizabeth Mercer, Robin De Meyer, Radu-George Ciocarlan, Sara Bals, Annemie Bogaerts

Summary: We investigated the conversion of CO2 and CH4 in atmospheric pressure microwave plasma, focusing on reaction performance and carbon formation. The energy costs were promising, with the best performance to date for plasma-based dry reforming of methane. The conversion rates for CO2 and CH4 were in the range of 46-49% and 55-67% respectively, producing primarily syngas with H2/CO ratios of 0.6-1.

JOURNAL OF CO2 UTILIZATION (2023)

Review Biochemistry & Molecular Biology

Effects of Nitro-Oxidative Stress on Biomolecules: Part 1-Non-Reactive Molecular Dynamics Simulations

Maryam Ghasemitarei, Tayebeh Ghorbi, Maksudbek Yusupov, Yuantao Zhang, Tong Zhao, Parisa Shali, Annemie Bogaerts

Summary: Plasma medicine, or the biomedical application of cold atmospheric plasma (CAP), has shown versatile applications in various biological aspects. Reactive oxygen and nitrogen species (RONS) generated during CAP treatment play a crucial role in the therapeutic effects. Non-reactive molecular dynamics (MD) simulations provide valuable insights into the effects of CAP and nitro-oxidative stress on cellular components.

BIOMOLECULES (2023)

Article Materials Science, Biomaterials

Does non-thermal plasma modify biopolymers in solution? A chemical and mechanistic study for alginate

Francesco Tampieri, Albert Espona-Noguera, Cedric Labay, Maria-Pau Ginebra, Maksudbek Yusupov, Annemie Bogaerts, Cristina Canal

Summary: Non-thermal plasma has been extensively studied for biomedical applications, including tissue decontamination, regeneration, skin treatment, and tumor therapies. Plasma treatment of biopolymer solutions can enhance the generation of reactive oxygen and nitrogen species, making them ideal for indirect treatments of biological targets. The effects of plasma treatment on alginate solutions and the mechanisms responsible for enhanced reactive species generation were investigated using size exclusion chromatography, rheology, scanning electron microscopy, chromatography coupled with mass spectrometry, and molecular dynamics simulations. The active role of biopolymer chemistry during plasma treatment was highlighted, demonstrating its potential for targeted therapies using biocompatible hydrogels as vehicles for storing and delivering reactive species.

BIOMATERIALS SCIENCE (2023)

Article Physics, Fluids & Plasmas

Cation-controlled permeation of charged polymers through nanocapillaries

Fahim Faraji, Mehdi Neek-Amal, Erik C. Neyts, Francois M. Peeters

Summary: Molecular dynamics simulations were conducted to investigate the influence of different cations on the permeation of charged polymers through narrow capillaries. It was discovered that Li+, Na+, and K+ cations, despite being monovalent, have distinct effects on polymer permeation and subsequent transmission speed. This phenomenon was attributed to the interplay between cations' hydration free energies and the hydrodynamic drag experienced by the polymer. Additionally, alkali cations exhibited surface-to-bulk preferences in small water clusters under an external electric field. The paper presents a new approach to controlling the speed of charged polymers in confined spaces using cations.

PHYSICAL REVIEW E (2023)

Article Chemistry, Multidisciplinary

Avoiding solid carbon deposition in plasma-based dry reforming of methane

Omar Biondo, Cas F. A. M. Van Deursen, Ashley Hughes, Alex van de Steeg, Waldo Bongers, M. C. M. van de Sanden, Gerard van Rooij, Annemie Bogaerts

Summary: This study utilizes a microwave plasma in reverse vortex flow configuration to address the issue of solid carbon deposition in CO2/CH4 plasmas, achieving high reactor performance. The research demonstrates that by changing the gas flow configuration, greenhouse gases can be converted into value-added compounds without solid carbon, making significant strides in green chemistry.

GREEN CHEMISTRY (2023)

No Data Available