ATTONEW · Attosecond dynamics of ion-biomolecule collisions by nuclear and electron wavepackets
7РП — „Хора“ (Действия „Мария Кюри“)
- Период
- 2008-04-01 → 2010-03-31
- Финансиране от ЕС
- 150 530 €
- Участници
- 1
- Схема
- MC-IEF
Линиите свързват координатора с партньорите.
Накратко на български
Механизмите на пренос на електрически заряд при сблъсък между йони и биомолекули се анализират чрез пример с въглеродни йони и урацил. Подобното разбиране в дългосрочен план може да бъде полезно за биоинформатиката, молекулярната електроника и изследванията върху рака.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Резултати накратко
Attosecond dynamics of ion-biomolecule collisions by nuclear and electron wavepackets
The aim of the ATTONEW project was to examine, from a theoretical point of view, the mechanism of charge transfer (CT) process in a molecular collision, taking place in the femto- (1 fs=10-15 s) or atto-second (1 as=10-18 s) time scale. The investigation of such a mechanism in real time is a pioneer application in the newly born field of Attochemistry. Domains like molecular electronics, bioinformatics and cancer research should benefit in the long-term from a detailed understanding of the CT process. As an example, the collision of carbon ions Cq+(q=2,4) with the RNA base Uracil was considered. To study this process a novel time-dependent wavepacket method was developed. State-of-the-art quantum chemistry methods were merged with wavepacket propagation approaches, allowing for the real time investigation of the mechanism of CT in the proposed systems (Fig. 1). In the low-energy range of [1-10] eV, the collisional process can be described as the evolution of a quasi-molecule formed from the ion-molecule system in which the reaction coordinate corresponds to the distance R between the centre of mass of Uracil and the colliding carbon ion. In a first step, the study of the CT mechanism necessitates the calculation of the potential energies of the states involved in the process, as well as the couplings between these states. These are obtained using high level ab initio quantum chemical methods. In the second step, the time-resolved aspects of the ultrafast collision are to be studied using time-dependent wavepacket formalisms. One- (1D) and twodimensions (2D) scenarios can be set up, which allow, among others, the calculation of the explicit time evolution of the electronic charge. The electronic density of the system allows to follow the charge exchange mechanism in real time.
Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз
Цел на проекта
The advent of ultrashort pulses produced by free-electron lasers and high harmonic generation has opened up the way to a new chemistry at the femto and attosecond time scales. Processes such as laser induced ionisation and dissociation can now be monitored in real time and can be used to control chemical reactions. However, the dynamics of charge transfer (CT) processes taking place in a collision have never been investigated. ATTONEW aims at analyzing the mechanism of CT during an ion-biomolecule collision in real time for the first time. Novel time-dependent (TD) wavepacket propagation methods will be developed to follow the attosecond nuclear and electron motion involved in the collision. Moreover, we will also explore the possibility of controlling the reaction by preparing electronic wavepackets in the Uracil molecule. The methodology will be applied to the interactions between carbon ions, C2+ and C4+, with the RNA base Uracil. CT in ion-biomolecule systems is interesting since it is responsible for cancer disease and controlled cell killing used in radiotherapy. Such complex systems demand detailed knowledge of the potentials energies and non-adiabatic couplings between the states involved in the process; these will be obtained with high level ab initio multiconfigurational methods. Due to the high energies involved in the collision (keV), the proposed dynamical calculations are memory extensive requiring algorithm parallelization. We propose two different TD scenarios in which wavepackets will be simulated first, in one dimension (assuming a single attack direction), and second, in two dimensions (considering a planar and a perpendicular attack). Combining these two attacks, we will obtain anisotropic features of the global three-dimensional collision process, directly comparable with the experiment. Most importantly, our wavepacket simulations will discover the attosecond time-resolved mechanism of a CT process in an collision of the Cq+ ion with Uracil.
Оригинален текст от CORDIS (на английски).
Участници
- FRIEDRICH-SCHILLER-UNIVERSITÄT JENA · JENAКоординаторГермания
Връзки
Данни: CORDIS, © Европейски съюз