Target Atoms Research Articles

Transition of dimuonium through foil

This paper presents a study of the passage of dimuonium through the foil of ordinary matter. First, we provide an overview of how dimuonium is planned to be produced for such a type of experiment and how it is expected to interact with the ordinary atoms—predominantly electromagnetically via the screened Coulomb potential of the atomic nuclei. Then, we describe the transport equations that represent the evolution of dimuonium states during the passage and their solution methods. Finally, for three different foils (beryllium, aluminium, and lead), we present the results of this study. To estimate the impact of uncertainties in the potential of a target atom, we study 15 different approximations of the atomic potential and show that the corresponding atomic-potential-model-dependent error in the yields of the low-lying states of dimuonium is quite small within the framework of the applied Born approximation. The convergence of the results after truncation of the infinite system of transport equations to the finite number of quantum states of dimuonium is also studied, and good convergence for the yields of low-lying states is demonstrated. Published by the American Physical Society 2024

Graph neural pre-training based drug-target affinity prediction.

Computational drug-target affinity prediction has the potential to accelerate drug discovery. Currently, pre-training models have achieved significant success in various fields due to their ability to train the model using vast amounts of unlabeled data. However, given the scarcity of drug-target interaction data, pre-training models can only be trained separately on drug and target data, resulting in features that are insufficient for drug-target affinity prediction. To address this issue, in this paper, we design a graph neural pre-training-based drug-target affinity prediction method (GNPDTA). This approach comprises three stages. In the first stage, two pre-training models are utilized to extract low-level features from drug atom graphs and target residue graphs, leveraging a large number of unlabeled training samples. In the second stage, two 2D convolutional neural networks are employed to combine the extracted drug atom features and target residue features into high-level representations of drugs and targets. Finally, in the third stage, a predictor is used to predict the drug-target affinity. This approach fully utilizes both unlabeled and labeled training samples, enhancing the effectiveness of pre-training models for drug-target affinity prediction. In our experiments, GNPDTA outperforms other deep learning methods, validating the efficacy of our approach.

Simulation of ion beam sputtering with OKSANA and SRIM: A comparative study

The energy distributions and average energies of sputtered particles are calculated using simulation codes OKSANA and SRIM-2013. Most simulations refer to an amorphous Ni target bombarded by normally incident Ar ions of keV energies. Sputtering of Si, Ti, V and Nb targets is also considered. It is shown that SRIM can strongly overestimate the contribution of fast ejected atoms, especially for targets irradiated with lighter ions. The effect is amplified by using the surface binding energies found to fit the measured sputter yields. It is concluded that the enhanced ejection of fast particles is associated with sputtering due to backscattered ions. The role of the first collision of an incident ion with a target atom is particularly noted. A comparison of the OKSANA calculated results with the data of other codes (TRIM.SP, ACAT) and experimental data showed their reasonable agreement.

Atomic momentum distributions in polyatomic molecules in rotational-vibrational eigenstates.

We report a quantum mechanical method for calculating the momentum distributions of constituent atoms of polyatomic molecules in rotational-vibrational eigenstates. Application of the present theory to triatomic molecules in the rovibrational ground state revealed that oscillatory changes appear on the proton momentum distribution in the nonlinear H2O molecule, while no such modulation is present in the case of an oxygen atom in the linear CO2 molecule. The atomic momentum distributions were analyzed in detail by means of a rigid rotor model, and it was found that the oscillation originates from the quantum-mechanical delocalization of the target atom with respect to the other atoms.

Sputtering of targets in high-intensity heavy-ion beam experiments

Based on available models and experimental data, the sputtering of target atoms in long-term experiments with intense heavy ion (HI) beams has been considered. The experiments on the synthesis of superheavy nuclei (SHN), which are carried out in laboratories around the world, are examples of such experiments encountering the target atoms sputtering in specific conditions. Rotating wheels with a relatively large target annulus area are used in these experiments to reduce the temperature and radiation loads on the target. Large areas of rotating targets allow one to reduce the sputtering yields of target atoms significantly. The question arises about the reliability of these yields in experiments on the synthesis of SHN with Z>118. These nuclei can be produced with extremely low cross sections, requiring HI beam doses exceeding 10 20 particles passed through the target to observe several decay events of the thus synthesized SHN. Estimates based on approximations and simulations considered in this work are presented and compared with some data on actinide target sputtering obtained in experiments performed on the synthesis of SHN.

Exploring Molecular Heteroencoders with Latent Space Arithmetic: Atomic Descriptors and Molecular Operators.

A variational heteroencoder based on recurrent neural networks, trained with SMILES linear notations of molecular structures, was used to derive the following atomic descriptors: delta latent space vectors (DLSVs) obtained from the original SMILES of the whole molecule and the SMILES of the same molecule with the target atom replaced. Different replacements were explored, namely, changing the atomic element, replacement with a character of the model vocabulary not used in the training set, or the removal of the target atom from the SMILES. Unsupervised mapping of the DLSV descriptors with t-distributed stochastic neighbor embedding (t-SNE) revealed a remarkable clustering according to the atomic element, hybridization, atomic type, and aromaticity. Atomic DLSV descriptors were used to train machine learning (ML) models to predict 19F NMR chemical shifts. An R2 of up to 0.89 and mean absolute errors of up to 5.5 ppm were obtained for an independent test set of 1046 molecules with random forests or a gradient-boosting regressor. Intermediate representations from a Transformer model yielded comparable results. Furthermore, DLSVs were applied as molecular operators in the latent space: the DLSV of a halogenation (H→F substitution) was summed to the LSVs of 4135 new molecules with no fluorine atom and decoded into SMILES, yielding 99% of valid SMILES, with 75% of the SMILES incorporating fluorine and 56% of the structures incorporating fluorine with no other structural change.

Ionization by radiative energy transport vs. impact ionization in energetic atomic collisions

Abstract We explore a mechanism for ionization in high-velocity (but not yet relativistic) collisions of light atomic particles, one of which being initially in an excited internal state. This mechanism is driven by the generalized Breit interaction and proceeds via radiative energy transport between the colliding particles which has an extremely long range. A comparison of this mechanism with those which are ‘standard’ for high-velocity collisions shows that it can play a noticeable role in collisions with excited target atoms.

Charge Phenomena in the Elastic Backscattering of Electrons from Insulating Polymers.

Elastic peak electron spectroscopy (EPES) analyzes the line shape of the elastic peak. The reduction in energy of the elastic peak electrons is the result of energy transfer to the target atoms, a phenomenon known as recoil energy. EPES differs from other electron spectroscopies in its unique ability to identify hydrogen in polymers and hydrogenated carbon-based materials. This feature is particularly noteworthy as lighter elements exhibit stronger energy shifts. The energy difference between the positions of the elastic peak of carbon and the elastic peak of hydrogen tends to increase as the kinetic energy of the incident electrons increases. During electron irradiation of an insulating polymer, if the number of secondary electrons emitted from the surface is less than the number of electrons absorbed in the sample, the surface floats energetically until it stabilizes at a potential energy eVs. As a result, the interaction energy changes and modifies the energy difference between the elastic peaks of hydrogen and carbon. In this study, the charge effects are evaluated using the Monte Carlo method to simulate the EPES spectra of electrons interacting with polystyrene and polyethylene.

Charge Transfer in He+ - He → He(1s4l, l ≥ 2) - He+ Collisions in Intermediate Energy Range.

The anticrossing spectra of the helium line λ1s4l D3,F-1s2p P3=447.2 nm emitted after electron capture by He+ ions in He+-He collisions were measured for projectile energies of 10-29 keV. Furthermore, considering the excited states' time evolution, the theoretical intensity functions were calculated. The electric field and density distributions of the target He atoms in the collision volume were taken into account, and by fitting the theoretical intensities to the measured ones, the post-collisional states of the charge-transferred He atoms were determined. The results indicate that for the intermediate projectile energy range, the electronic charge distributions were asymmetric, but the electric dipole moments did not change, as in the case of the target atoms excited directly in the collisions. This result shows that the Paul trap mechanism may play an important role in the charge transfer excitation in this energy range.

Interaction of Hermite–Gaussian Beams with a Macroscopic Atomic Target

AbstractA theoretical analysis is presented on the photoexcitation of a macroscopic atomic target by a Hermite–Gaussian (HG) beam within the framework of density matrix theory. Special emphasis is paid to the influence of the incoming HG mode on the population of an excited state and the emitted fluorescence radiation. In particular, a general expression for the alignment parameter of the excited state is derived, which depends on the beam parameters of the HG mode. Although the developed theory can be applied to any atomic system, here the electric dipole transition in neutral sodium atoms is investigated when driven by three , and modes. For this optical (valence‐shell) excitation, it is demonstrated that the population of the excited state is sensitive to the beam waist and the mode index of the HG beam. Furthermore, the influence of beam parameters on the angular distribution and linear polarization of the emitted fluorescence radiation is discussed.

Recent advances in relativistic excitation of atomic hydrogen

Within the framework of the relativistic regime ( E k > 2700 eV) and the first Born approximation, we investigate the inelastic excitation of atomic hydrogen by electron impact from 1 s to 2 p state. The incoming and outgoing electrons are described by free Dirac spinors, while the hydrogen atom target is described by the exact solutions of Dirac equation with a central potential. A detailed study has been devoted to the non-relativistic regime as well as the relativistic regime of the process, and the results obtained show the differences between the two regimes. These differences have revealed that the differential cross section (DCS) is influenced by the parameters of the 1 s and 2 p states, along with significant effects on diffusion during small pulse transfers. The relativistic effects are responsible for the significant changes in the DCS as a function of diffusion angles which depend on the chosen geometry.

Control over the secondary collision of electron in high-order harmonic generation

We investigated the high-order harmonic generation by interacting linearly polarized laser pulses with the atomic target. The temporal evolution of harmonic emission and the underlying mechanisms of rescattering electrons are thoroughly investigated through a combination of quantum analysis and classical trajectory simulations. The manipulation of the carrier-envelope phase (CEP) provides a promising avenue for controlling electron recollisions, revealing a systematic linear relationship between ionization and recombination times across varying CEP values. Moreover, examining phase properties in emitted harmonics during secondary collisions presents intriguing modulations, offering a potential experimental approach to verify the presence of secondary recollisions.

High-efficiency realization of the super-robust Rydberg Deutsch gate

Quantum logic gates are the essential components of quantum computation and have broad practical applications, especially for the multiple-qubit logic gates. Compared with appliying a series of single- and two-qubit gates, constrcuting quantum computation with multiple-qubit logic gates can be more efficient and high-fidelity. As a three-qubit logic gate, Deutsch gate enables the realization of any feasible quantum computations. Based on neutral atoms, we present a scheme of super-robust Deutsch gate via optimal control technique. Utilizing the Rydberg blockade effect of neutral atoms, we design an implementable D(β) based on the three-step program. One of the notable advantages of this function is that β can be achieved arbitrarily between 0 and π with the operation of target atom. In addition, we give an analytical solution agreed very well with numerical simulations for the residual blocking effect between next-neighbor atoms that affects the performance quality of Deutsch gate. The fidelity of our proposed scheme is demonstrated by numerical simulation of the master equation based on the full Hamiltonian, and the robustness of our scheme with control errors is also illustrated. Our proposal offers an alternative promising scheme for fault-tolerant quantum computation. Published by the American Physical Society 2024

Electron-induced hydrogen desorption from selected polymers (polyacetylene, polyethylene, polystyrene, and polymethyl-methacrylate)

Elastic Peak Electron Spectroscopy, abbreviated as EPES, involves the analysis of the line shape found in the elastic peak. The reduction in the energy of electrons within the elastic peak is a result of energy being transferred to the target atoms, a phenomenon referred to as recoil energy. EPES distinguishes itself among electron spectroscopies by its unique ability to identify hydrogen in polymers and hydrogenated carbon-based materials. This distinctiveness is particularly notable because lighter elements demonstrate more pronounced energy shifts. The detection of hydrogen in polymers entails measuring the energy difference between the positions of the carbon (or carbon+oxygen) elastic peak and the hydrogen elastic peak. This difference tends to increase as the kinetic energy of the incident electrons rises. Concerning hydrogen peak intensity, electron beam-induced damage represents a critical aspect of EPES, as hydrogen desorbs under electron irradiation. In this study, the Monte Carlo method was employed to simulate EPES spectra involving electrons interacting with polyacetylene (C2H2), polyethylene (C2H4), polystyrene (C8H8), and polymethyl-methacrylate (C5H8O2) and to evaluate electron-induced hydrogen desorption from these polymers.

Lepton pair production in muon-nucleus scattering

The MUonE experiment aims at providing a novel determination of the leading hadronic contribution to the muon anomalous magnetic moment through the study of elastic muon-electron scattering. Since the initial-state electrons are bound in a low-Z atomic target, the interaction between the incoming muons and the nuclei is expected to be the main source of experimental background. In this article, we study the production of a real lepton pair from the muon-nucleus scattering, discussing its numerical impact in the MUonE kinematic configuration. The process is described as a scattering of a muon in an external Coulomb field with the addition of a form factor to describe the nuclear charge distribution. The calculation is implemented in the fully differential Monte Carlo event generator Mesmer, without introducing any approximation on the angular variables.

Signal oscillations in helium scattering by bismuth atoms in the low energy range

Low Energy Ion Scattering (LEIS) analysis of bismuth selenide (Bi2Se3), a strong 3D topological insulator, revealed oscillations of the detected signal in dependence on primary ion beam energy. Bismuth is a part of the group of elements where oscillatory behaviour was already noticed, such as gallium, indium, or lead. Generally, it is ascribed to quasi-resonant charge exchange processes between primary ion and target atom. Moreover, clear differences exist between data for target atoms in elemental form and for atoms in compound form. A study of Bi signal yields in different material forms was performed for primary He+ projectiles within the energy range from 0.50 to 6.00 keV. A foil of pure Bi, Bi2Se3, Bi2O3 and thin Bi films deposited on several substrates (SiO2, CuOx) by Molecular Beam Epitaxy were analysed. The energy shift in the position of oscillations was observed when the oxygen atoms were present at the surface and bonded to Bi atoms. A description of the Bi ion yield variation is provided to facilitate the quantification process in LEIS.

Scattering of ultrashort electron wave packets: optical theorem, differential phase contrast and angular asymmetries

Recent advances in electron microscopy allowed the generation of high-energy electron wave packets of ultrashort duration. Here we present a non-perturbative S-matrix theory for scattering of ultrashort electron wave packets by atomic targets. We apply the formalism to a case of elastic scattering and derive a generalized optical theorem for ultrashort wave-packet scattering. By numerical simulations with 1 fs wave packets, we find in angular distributions of electrons on a detector one-fold and anomalous two-fold azimuthal asymmetries. We discuss how the asymmetries relate to the coherence properties of the electron beam, and to the magnitude and phase of the scattering amplitude. The essential role of the phase of the exact scattering amplitude is revealed by comparison with results obtained using the first-Born approximation. Our work paves a way for controlling electron-matter interaction by the lateral and transversal coherence properties of pulsed electron beams.

Calculations of positron scattering from small molecules

Recently, convergent close-coupling calculations have been completed for positron scattering from the carbon and oxygen atomic targets. These, together with previously completed calculations for atomic hydrogen, are utilized to perform positron scattering calculations for molecular hydrogen (H2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {H}_2$$\\end{document}), molecular oxygen (O2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {O}_2$$\\end{document}), diatomic carbon (C2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {C}_2$$\\end{document}), carbon monoxide (CO), carbon dioxide (CO2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {CO}_2$$\\end{document}), ozone (O3\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {O}_3$$\\end{document}), water (H2O\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {H}_2\\hbox {O}$$\\end{document}), and methane (CH4\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {CH}_4$$\\end{document}) through a modified independent atom approach. For these molecules, positronium-formation, direct ionization, electron-loss, elastic, total electronic excitation, total inelastic, and total cross sections are obtained for energies between 0.1 and 5000 eV. There is, in general, good agreement between the current results and past experiments for most transitions, particularly at high energies where this approach is expected to be most accurate.Graphic

Dipolar focusing in laser-assisted positronium formation

We consider positronium formation in collisions of positrons with excited hydrogen atoms H(n) in an infrared laser field theoretically. This process is assisted by the dipolar focusing effect: a positron moving in a superposition of a laser field and the dipolar field can approach the atomic target even if its trajectory starts with a very large impact parameter, leading to a significant enhancement of the Ps formation cross section. The classical trajectory Monte Carlo method, which is justified for n⩾3 , allows efficient calculation of this enhancement. A similar effect can occur in collisions of positrons with other atoms in excited states, which can lead to improvements in the efficiency of positronium formation.

Atomic Diffusivities of Yttrium, Titanium and Oxygen Calculated by Ab Initio Molecular Dynamics in Molten 316L Oxide-Dispersion-Strengthened Steel Fabricated via Additive Manufacturing.

Oxide-dispersion-strengthened (ODS) steels have long been viewed as a prime solution for harsh environments. However, conventional manufacturing of ODS steels limits the final product geometry, is difficult to scale up to large components, and is expensive due to multiple highly involved, solid-state processing steps required. Additive manufacturing (AM) can directly incorporate dispersion elements (e.g., Y, Ti and O) during component fabrication, thus bypassing the need for an ODS steel supply chain, the scale-up challenges of powder processing routes, the buoyancy challenges associated with casting ODS steels, and the joining issues for net-shape component fabrication. In the AM process, the diffusion of the dispersion elements in the molten steel plays a key role in the precipitation of the oxide particles, thereby influencing the microstructure, thermal stability and high-temperature mechanical properties of the resulting ODS steels. In this work, the atomic diffusivities of Y, Ti, and O in molten 316L stainless steel (SS) as functions of temperature are determined by ab initio molecular dynamics simulations. The latest Vienna Ab initio Simulation Package (VASP) package that incorporates an on-the-fly machine learning force field for accelerated computation is used. At a constant temperature, the time-dependent coordinates of the target atoms in the molten 316L SS were analyzed in the form of mean square displacement in order to obtain diffusivity. The values of the diffusivity at multiple temperatures are then fitted to the Arrhenius form to determine the activation energy and the pre-exponential factor. Given the challenges in experimental measurement of atomic diffusivity at such high temperatures and correspondingly the lack of experimental data, this study provides important physical parameters for future modeling of the oxide precipitation kinetics during AM process.