Damage Mechanisms in Polyalkenes Irradiated with Ultrashort XUV/X-Ray Laser Pulses

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389021%3A_____%2F24%3A00617256" target="_blank" >RIV/61389021:_____/24:00617256 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/24:00598519 RIV/68407700:21340/24:00382756

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jpcb.4c04126" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcb.4c04126</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcb.4c04126" target="_blank" >10.1021/acs.jpcb.4c04126</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Damage Mechanisms in Polyalkenes Irradiated with Ultrashort XUV/X-Ray Laser Pulses

Popis výsledku v původním jazyce

Although polymers are widely used in laser-irradiation research, their microscopic response to high-intensity ultrafast XUV and X-ray irradiation is still largely unknown. Here, we comparatively study a homologous series of alkenes. The XTANT-3 hybrid simulation toolkit is used to determine their damage kinetics and irradiation threshold doses. The code simultaneously models the nonequilibrium electron kinetics, the energy transfer between electrons and atoms via nonadiabatic electron-ion (electron-phonon) coupling, nonthermal modification of the interatomic potential due to electronic excitation, and the ensuing atomic response and damage formation. It is shown that the lowest damage threshold is associated with local defect creation, such as dehydrogenation, various group detachments from the backbone, or polymer strand cross-linking. At higher doses, the disintegration of the molecules leads to a transient metallic liquid state: a nonequilibrium superionic state outside of the material phase diagram. We identify nonthermal effects as the leading mechanism of damage, whereas the thermal (nonadiabatic electron-ion coupling) channel influences the kinetics only slightly in the case of femtosecond-pulse irradiation. Despite the notably different properties of the studied alkene polymers, the ultrafast-X-ray damage threshold doses are found to be very close to ∼0.05 eV/atom in all three materials: polyethylene, polypropylene, and polybutylene.

Název v anglickém jazyce

Damage Mechanisms in Polyalkenes Irradiated with Ultrashort XUV/X-Ray Laser Pulses

Popis výsledku anglicky

Although polymers are widely used in laser-irradiation research, their microscopic response to high-intensity ultrafast XUV and X-ray irradiation is still largely unknown. Here, we comparatively study a homologous series of alkenes. The XTANT-3 hybrid simulation toolkit is used to determine their damage kinetics and irradiation threshold doses. The code simultaneously models the nonequilibrium electron kinetics, the energy transfer between electrons and atoms via nonadiabatic electron-ion (electron-phonon) coupling, nonthermal modification of the interatomic potential due to electronic excitation, and the ensuing atomic response and damage formation. It is shown that the lowest damage threshold is associated with local defect creation, such as dehydrogenation, various group detachments from the backbone, or polymer strand cross-linking. At higher doses, the disintegration of the molecules leads to a transient metallic liquid state: a nonequilibrium superionic state outside of the material phase diagram. We identify nonthermal effects as the leading mechanism of damage, whereas the thermal (nonadiabatic electron-ion coupling) channel influences the kinetics only slightly in the case of femtosecond-pulse irradiation. Despite the notably different properties of the studied alkene polymers, the ultrafast-X-ray damage threshold doses are found to be very close to ∼0.05 eV/atom in all three materials: polyethylene, polypropylene, and polybutylene.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

<a href="/cs/project/LM2023068" target="_blank" >LM2023068: Prague Asterix Laser System</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

1520-5207

Svazek periodika

128

Číslo periodika v rámci svazku

37

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

9036-9042

Kód UT WoS článku

001308703400001

EID výsledku v databázi Scopus

2-s2.0-85203273345