Charge transfer and ionisation by intermediate-energy heavy ions

The use of heavy ion beams for microbeam studies of mammalian cell response leads to a need to better understand interaction cross sections for collisions of heavy ions with tissue constituents. For ion energies of a few MeV u(-1) or less, ions capture electrons from the media in which they travel and undergo subsequent interactions as partially 'dressed' ions. For example, 16 MeV fluorine ions have an equilibrium charge of 7(+), 32 MeV sulphur ions have an equilibrium charge of approximately 11(+), and as the ion energies decrease the equilibrium charge decreases dramatically. Data for interactions of partially dressed ions are extremely rare, making it difficult to estimate microscopic patterns of energy deposition leading to damage to cellular components. Such estimates, normally obtained by Monte Carlo track structure simulations, require a comprehensive database of differential and total ionisation cross sections as well as charge transfer cross sections. To provide information for track simulation, measurement of total ionisation cross sections have been initiated at East Carolina University using the recoil ion time-of-flight method that also yields cross sections for multiple ionisation processes and charge transfer cross sections; multiple ionisation is prevalent for heavy ion interactions. In addition, measurements of differential ionisation cross sections needed for Monte Carlo simulation of detailed event-by-event particle tracks are under way. Differential, total and multiple ionisation cross sections and electron capture and loss cross sections measured for C(+) ions with energies of 100 and 200 keV u(-1) are described.     

Modelling interaction cross sections for intermediate and low energy ions

When charged particles slow in tissue they undergo electron capture and loss processes that can have profound effects on subsequent interaction cross sections. Although a large amount of data exists for the interaction of bare charged particles with atoms and molecules, few experiments have been reported for these 'dressed' particles. Projectile electrons contribute to an impact-parameter-dependent screening of the projectile charge that precludes straightforward scaling of energy loss cross sections from those of bare charged particles. The objective of this work is to develop an analytical model for the energy-loss-dependent effects of screening on differential ionisation cross sections that can be used in track structure calculations for high LET ions. As a first step a model of differential ionisation cross sections for bare ions has been combined with a simple screening model to explore cross sections for intermediate and low energy dressed ions in collisions with atomic and molecular gas targets. The model is described briefly and preliminary results compared to measured ejected electron energy spectra.     

A model of carbon ion interactions in water using the classical trajectory Monte Carlo method

In this paper, model calculations for interactions of C(6+) of energies from 1 keV u(-1) to 1 MeV u(-1) in water are presented. The calculations were carried out using the classical trajectory Monte Carlo method, taking into account the dynamic screening of the target core. The total cross sections (TCS) for electron capture and ionisation, and the singly and doubly differential cross sections (SDCS and DDCS) for ionisation were calculated for the five potential energy levels of the water molecule. The peaks in the DDCS for the electron capture to continuum and for the binary-encounter collision were obtained for 500-keV u(-1) carbon ions. The calculated SDCS agree reasonably well with the z(2) scaled proton data for 500 keV u(-1) and 1 MeV u(-1) projectiles, but a large deviation of up to 8-folds was observed for 100-keV u(-1) projectiles. The TCS for ionisation are in agreement with the values calculated from the first born approximation (FBA) at the highest energy region investigated, but become smaller than the values from the FBA at the lower-energy region.     

Cross Sections of Excitation of Resonance Transitions of EuI by Electron Impact

The excitation of resonance transitions of a europium atom by electron impact is investigated using the method of extended crossing beams. Comparison of the obtained results with data of previous investigations shows that the form of the optical excitation functions is in good agreement with the experimental data but differs considerably from the theoretical ones. The absolute values of cross sections at the electron energy of 100 eV are close to predicted values and exceed the data of the previous experiment by two orders of magnitude.     

EDDIX--a database of ionisation double differential cross sections

The use of Monte Carlo track structure is a choice method in biophysical modelling and calculations. To precisely model 3D and 4D tracks, the cross section for the ionisation by an incoming ion, double differential in the outgoing electron energy and angle, is required. However, the double differential cross section cannot be theoretically modelled over the full range of parameters. To address this issue, a database of all available experimental data has been constructed. Currently, the database of Experimental Double Differential Ionisation Cross sections (EDDIX) contains over 1200 digitalised experimentally measured datasets from the 1960s to present date, covering all available ion species (hydrogen to uranium) and all available target species. Double differential cross sections are also presented with the aid of an eight parameter functions fitted to the cross sections. The parameters include projectile species and charge, target nuclear charge and atomic mass, projectile atomic mass and energy, electron energy and deflection angle. It is planned to freely distribute EDDIX and make it available to the radiation research community for use in the analytical and numerical modelling of track structure.     

Threshold electron impact ionization of SF<Subscript>6</Subscript> molecule

The relative cross sections of a dissociative ionization of SF₆ molecules by electron impact in the near-threshold energy region have been determined. The experiments were performed on a setup providing for ion mass separation and detection using a monopole mass spectrometer. The energy dependences of the cross sections of fragment ion formation have been measured and the corresponding appearance thresholds are determined.     

Simulation of secondary electron yields from thin metal foils after fast proton impact

Differential and total inelastic cross sections are derived for the interaction between fast protons and Cu. The calculations are done under the non-relativistic plane-wave first-Born approximation and the dielectric theory. A semi-empirical optical oscillator strength density function and a simple linear-momentum dispersion algorithm are used to construct the energy loss function or Bethe surface of the medium. A transport model using these inelastic cross sections is implemented in the Monte Carlo code PARTRAC to simulate the spectra of secondary electron emissions from this homogeneous and isotropic thin copper foil target. Comparisons with experimental results show general agreement for impact energies >50 eV up to non-relativistic values. The model, however, overestimates the secondary electron yields at lower energies.     

烧蚀型面结构对CVI+HPIC工艺制备针刺C/C喉衬等离子烧蚀性能的影响

以碳纤维无纬布/碳纤维网胎叠层针刺预制体为增强体, 经化学气相渗透(CVI)联合沥青高压碳化(HPIC)工艺制备了热解碳+沥青碳双元基针刺C/C喉衬材料, 利用X射线断层扫描(μ-CT)和扫描电镜(SEM)表征了材料的微观结构, 采用等离子烧蚀试验考察了针刺喉衬材料X-Y纤维铺层面(0°)、Z向针刺面(90°)以及两者间过渡层面(23°、45°和68°)的烧蚀性能。结果表明, 采用CVI+HPIC组合工艺能使针刺材料达到高致密态, 获得了孔隙率仅为4%的C/C材料, 材料内部孔隙呈离散态分布, 其中98%的孔隙为小于20 μm的小孔。烧蚀结果显示, 针刺C/C材料不同区域的烧蚀性能存在差异, 从X-Y层面(0°)到Z向针刺面(90°), 其耐烧蚀性能呈先增强后减弱的趋势, 68°层面耐烧蚀性能最好, 线、质量烧蚀率分别为0.056 mm/s、0.050 g/s。烧蚀面纤维的排布是影响烧蚀性能的关键因素, 68°层面因形成的尖端烧蚀模式占比较高, 表现出最佳的耐烧蚀性能。     

Electronic signature of DNA nucleotides via transverse transport

We report theoretical studies of charge transport in single-stranded DNA in the direction perpendicular to the backbone axis. We find that, if the electrodes which sandwich the DNA have the appropriate spatial width, each nucleotide carries a unique signature due to the different electronic and chemical structure of the four bases. This signature is independent of the nearest-neighbor nucleotides. Furthermore, except for the nucleotides with guanine and cytosine bases, we find that the difference in conductance of the nucleotides is large for most orientations of the bases with respect to the electrodes. By exploiting these differences it may be possible to sequence single-stranded DNA by scanning its length with conducting probes.     

Compact Fitting Formulas for Electron-Impact Cross Sections

Compact fitting formulas, which contain four fitting constants, are presented for electron-impact excitation and ionization cross sections of atoms and ions. These formulas can fit experimental and theoretical cross sections remarkably well, when resonant structures are smoothed out, from threshold to high incident electron energies (< 10 keV), beyond which relativistic formulas are more appropriate. Examples of fitted cross sections for some atoms and ions are presented. The basic form of the formula is valid for both atoms and molecules.     

Electron-Impact Cross Sections for Ground State to np Excitations of Sodium and Potassium

Cross sections for electron impact excitation of atoms are important for modeling of low temperature plasmas and gases. While there are many experimental and theoretical results for excitation to the first excited states, little information is available for excitation to higher states. We present here calculations of excitations from the ground state to the np levels of sodium (n = 3 through 11) and potassium (n = 4 through 12). We also present a calculation for a transition from the excited sodium level 3p to 3d to show the generality of the method. Scaling formulas developed earlier by Kim [Phys. Rev. A 64, 032713 (2001)] for plane-wave Born cross sections are used. These formulas have been shown to be remarkably accurate yet simple to use. We have used a core polarization potential in a Dirac-Fock wave function code to calculate target atom wave functions and a matching form of the dipole transition operator to calculate oscillator strengths and Born cross sections. The scaled Born results here for excitation to the first excited levels are in very good agreement with experimental and other theoretical data, and the results for excitation to the next few levels are in satisfactory agreement with the limited data available. The present results for excitation to the higher levels are believed to be the only data available.     

Distorted wave calculations for medium and high energies charge transfer reactions

A summary of the fundamental mechanisms involved in single electron capture ion-atom collisions at high and intermediate energies is presented. The background of theoretical distorted wave models is reviewed. Recent theoretical and experimental differential and total cross sections are reported.     

Multiscale model of electronic behavior and localization in stretched dry DNA

When the DNA double helix is subjected to external forces it can stretch elastically to elongations reaching 100% of its natural length. These distortions, imposed at the mesoscopic or macroscopic scales, have a dramatic effect on electronic properties at the atomic scale and on electrical transport along DNA. Accordingly, a multiscale approach is necessary to capture the electronic behavior of the stretched DNA helix. To construct such a model, we begin with accurate density-functional-theory calculations for electronic states in DNA bases and base pairs in various relative configurations encountered in the equilibrium and stretched forms. These results are complemented by semi-empirical quantum mechanical calculations for the states of a small size [18 base pair poly(CG)–poly(CG)] dry, neutral DNA sequence, using previously published models for stretched DNA. The calculated electronic states are then used to parametrize an effective tight-binding model that can describe electron hopping in the presence of environmental effects, such as the presence of stray water molecules on the backbone or structural features of the substrate. These effects introduce disorder in the model hamiltonian which leads to electron localization. The localization length is smaller by several orders of magnitude in stretched DNA relative to that in the unstretched structure.     

Monte Carlo simulation of DNA damage by low LET radiation using inhomogeneous higher order DNA targets

To test possible effects of the heterogeneous nature of the cell nucleus on simulation results of radiation-induced DNA damage, inhomogeneous targets have been implemented in the biophysical code PARTRAC. The geometry of the DNA and the histones was defined by spheres around the constituent atoms. Electron cross sections in liquid water were scaled according to the mass density of the different materials, whereas photon cross sections were derived from the sum of the cross sections for the constituent atoms. In the case of higher energy electrons the simulations show an increase of energy deposition in the DNA proportional to its high mass density. For photons with energies in the range of the carbon and the oxygen K-shell (0.28-0.53 keV), cross sections of DNA are larger than those of water, leading to an increased yield of strand breaks per average absorbed dose in the cell nucleus.     

Monte Carlo simulation for energy deposition of an ionisation chamber based on the equivalent electron source theory and experimental verification for the theory

The main research described in this paper includes three sections. First, research on the response of the stainless steel ball-shaped ionisation chamber by experimental methods. Secondly, calculation of the response of the chamber with the general Monte Carlo EGS4 code in order to compare with the equivalent electron source theory by calculation methods. Finally, calculation of the response of the ionisation chamber with the equivalent electron source theory. The results show that the calculated results of the equivalent electron source theory coincide very well with those of the experiments when the atomic number of the chamber wall is close to one of the gases (such as Ar and Kr), and the calculated results coincide with those of the experiments to a certain extent when the atomic number of the chamber wall is not close to one of the gases (such as He and Xe).     

Electron emission from condensed phase material induced by fast protons

Monte Carlo track simulation has become an important tool in radiobiology. Monte Carlo transport codes commonly rely on elastic and inelastic electron scattering cross sections determined using theoretical methods supplemented with gas-phase data; experimental condensed phase data are often unavailable or infeasible. The largest uncertainties in the theoretical methods exist for low-energy electrons, which are important for simulating electron track ends. To test the reliability of these codes to deal with low-energy electron transport, yields of low-energy secondary electrons ejected from thin foils have been measured following passage of fast protons. Fast ions, where interaction cross sections are well known, provide the initial spectrum of low-energy electrons that subsequently undergo elastic and inelastic scattering in the material before exiting the foil surface and being detected. These data, measured as a function of the energy and angle of the emerging electrons, can provide tests of the physics of electron transport. Initial measurements from amorphous solid water frozen to a copper substrate indicated substantial disagreement with MC simulation, although questions remained because of target charging. More recent studies, using different freezing techniques, do not exhibit charging, but confirm the disagreement seen earlier between theory and experiment. One now has additional data on the absolute differential electron yields from copper, aluminum and gold, as well as for thin films of frozen hydrocarbons. Representative data are presented.     

The Stability of Anionic States of Thymine-Glycine Dimers with Excess Electron

It has been demonstrated that low energy electrons (LEEs) can induce serious DNA damages including bases loss and even single and double strand breaks. Experiments also showed that LEE induced DNA damages will be reduced with the presence of amino acids. For understanding of the protection of amino acids to DNA, the stability of 6 kinds of thymine and glycine (T-g) dimers with planar configurations with an excess electron were studied with density functional theory (DFT) method. The results show that, when the excess electron is vertically attached, all the dimers become more active with higher energy. After re-optimization, 4 kinds (66.7%) of T-g dimers become more stable than the corresponding neutral states. For the most stable anionic dimer noted as [34-A]-, the excess electron is localized on the thymine, while one proton transfers from glycine to thymine. The proton transformation decreases the activities and prevents further reactions of the excess electron. For other three dimers, there is no chemical topology change. The glycine attracts the excess electron with hydrogen-bonding to the thymine.     

Electron transfer and projectile excitation in single collisions

Studies of electron transfer (capture) and projectile excitation occuring together in a single encounter are reviewed. This combined capture and excitation can result from either a correlated or an uncorrelated interaction. The correlated process is referred to as resonant transfer and excitation (RTE), while the uncorrelated process is called nonresonant transfer and excitation (NTE). RTE is analogous to dielectronic recombination (DR) which occurs in the interaction between an ion and a free electron. Experimental and theoretical works leading to establishing the existence of RTE are reviewed as well as considerations relevant to distinguishing RTE from NTE. The dependences of RTE on projectile atomic number (14≤Z≤23) for Li-like ions, and on projectile charge state for H-like to Ne-like ions have been measured and compared with theory. The effect of the target electron momentum distribution on RTE has been demonstrated by comparing measurements for H₂ and He targets. Measurements of RTE involving L-shell excitation have been conducted and compared with K-shell results. All of the measured RTE cross sections to date for H₂ and He targets are in reasonable agreement with calculations based on theoretical DR cross sections averaged over the target electron momentum distribution; however, systematic discrepancies between experiment and theory exist. Additionally, it has been found that RTE can contribute considerably to total single-electron capture cross sections in the region where RTE is important, accounting for nearly half of the total capture events for calcium ions colliding with H₂.     

Differential cross sections of neutron-induced fragment-emission reactions for a microdosimetry study

Experimental differential cross sections of fragment emission (p, d, t, alpha, Li, Be and B), which were obtained for tens of mega electron volt neutrons on carbon and aluminum, using a counter telescope array and a Bragg-curve counter specially developed for neutron-induced reactions, are presented and compared with theoretical calculations using various reaction models. A calculation with the ISOBAR and GEM models was found to reproduce the experimental data except for an underestimation in non-vaporation processes. Calculations of the energy deposition by neutrons in a thin silicon layer show significant differences among the model employed.