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Journal articles on the topic 'ELECTRONS; TWO-DIMENSIONAL CALCULATIONS; DYNAMICS'

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Published: 4 June 2021

Last updated: 8 February 2022

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1

Filatov, Aleksandr Nikolaevich, and Vladimir Kuz'mich Shilov. "Radial dynamics of electrons in two-section linear accelerator." International Journal of Electrical and Computer Engineering (IJECE) 9, no. 1 (2019): 215. http://dx.doi.org/10.11591/ijece.v9i1.pp215-220.

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This article discusses possibility of harness wiring with the use of focusing system of high frequency eigenfields of accelerating resonators in standing wave linear accelerators on the basis of biperiodic slowing systems. The scopes of business activities and specificity of existing engineering processes applied in industry, especially in chemistry and metallurgy, require for special measures on environmental protection. At present electron linear accelerators operating in pulse mode are used for application purposes. Such accelerators can be characterized by sufficient beam power for efficie

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2

Quintas-Sánchez, Ernesto, and Richard Dawes. "Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials." Annual Review of Physical Chemistry 72, no. 1 (2021): 399–421. http://dx.doi.org/10.1146/annurev-physchem-090519-051837.

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The Born–Oppenheimer potential energy surface (PES) has come a long way since its introduction in the 1920s, both conceptually and in predictive power for practical applications. Nevertheless, nearly 100 years later—despite astonishing advances in computational power—the state-of-the-art first-principles prediction of observables related to spectroscopy and scattering dynamics is surprisingly limited. For example, the water dimer, (H2O)2, with only six nuclei and 20 electrons, still presents a formidable challenge for full-dimensional variational calculations of bound states and is considered

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3

TO, TRAN THINH, and STEFAN ADAMS. "CHARGE TRANSPORT AND LIGHT ABSORPTION IN CONJUGATED SYSTEMS FROM EXTENDED HÜCKEL METHOD AND MARCUS THEORY." International Journal of Computational Materials Science and Engineering 01, no. 02 (2012): 1250020. http://dx.doi.org/10.1142/s2047684112500200.

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A simple first principle model was developed based on extended Hückel-type orbital calculation, Marcus electron transport theory and two-dimensional-electron-gas model for the treatment of charge transport in conjugated polymers. Though simple and easy to compute, the effect of the applied electric-field is factored in. Based on this, a complete one-dimensional device model with a single layer of conjugated polymer sandwiched between two electrodes was developed with poly(3-hexylthiophene) (P3HT) as a case study. Simulated J-V curves show that π-π charge transport is much more pronounced than

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4

Segatta, Francesco, David M. Rogers, Naomi T. Dyer, et al. "Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides." Molecules 26, no. 2 (2021): 396. http://dx.doi.org/10.3390/molecules26020396.

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A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains.

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Zhu, Zhengyang, Kai Ren, Huabing Shu, et al. "First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency." Catalysts 11, no. 8 (2021): 991. http://dx.doi.org/10.3390/catal11080991.

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In this paper, the optical and electronic properties of WSSe/BSe heterostructure are investigated by first-principles calculations. The most stable stacking pattern of the WSSe/BSe compounds is formed by van der Waals interaction with a thermal stability proved by ab initio molecular dynamics simulation. The WSSe/BSe heterostructure exhibits a type-I band alignment with direct bandgap of 2.151 eV, which can improve the effective recombination of photoexcited holes and electrons. Furthermore, the band alignment of the WSSe/BSe heterostructure can straddle the water redox potential at pH 0–8, an

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Autreto, P. A., J. M. de Sousa, and D. S. Galvao. "On the Dynamics of Graphdiyne Hydrogenation." MRS Proceedings 1549 (2013): 59–64. http://dx.doi.org/10.1557/opl.2013.608.

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ABSTRACTGraphene is a two-dimensional (2D) hexagonal array of carbon atoms in sp2-hybridized states. Graphene presents unique and exceptional electronic, thermal and mechanical properties. However, in its pristine state graphene is a gapless semiconductor, which poses some limitations to its use in some transistor electronics. Because of this there is a renewed interest in other possible two-dimensional carbon-based structures similar to graphene. Examples of this are graphynes and graphdiynes, which are two-dimensional structures, composed of carbon atoms in sp2 and sp-hybridized states. Grap

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Pham, Thang, Sehoon Oh, Patrick Stetz, et al. "Torsional instability in the single-chain limit of a transition metal trichalcogenide." Science 361, no. 6399 (2018): 263–66. http://dx.doi.org/10.1126/science.aat4749.

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The scientific bounty resulting from the successful isolation of few to single layers of two-dimensional materials suggests that related new physics resides in the few- to single-chain limit of one-dimensional materials. We report the synthesis of the quasi–one-dimensional transition metal trichalcogenide NbSe3 (niobium triselenide) in the few-chain limit, including the realization of isolated single chains. The chains are encapsulated in protective boron nitride or carbon nanotube sheaths to prevent oxidation and to facilitate characterization. Transmission electron microscopy reveals static

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Guskov, Vladislav, Fabian Langkabel, Matthias Berg, and Annika Bande. "An Impurity Effect for the Rates of the Interparticle Coulombic Decay." Quarks: Brazilian Electronic Journal of Physics, Chemistry and Materials Science 3, no. 1 (2020): 17–30. http://dx.doi.org/10.34019/2674-9688.2020.v3.31928.

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The interparticle Coulombic decay is a synchronized decay and ionization phenomenon occurring on two separated and only Coulomb interaction coupled electron binding sites. This publication explores how drastically small environmental changes in between the two sites, basically impurities, can alter the ionization properties and process rate, although the involved electronic transitions remain unaltered. A comparison among the present electron dynamics calculations for the example of different types of quantum dots, accommodating a one- or a two-dimensional continuum for the outgoing electron,

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Cao, Bin, Ji-Wei Dong, and Ming-He Chi. "Electrical Breakdown Mechanism of Transformer Oil with Water Impurity: Molecular Dynamics Simulations and First-Principles Calculations." Crystals 11, no. 2 (2021): 123. http://dx.doi.org/10.3390/cryst11020123.

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Water impurity is the essential factor of reducing the insulation performance of transformer oil, which directly determines the operating safety and life of a transformer. Molecular dynamics simulations and first-principles electronic-structure calculations are employed to study the diffusion behavior of water molecules and the electrical breakdown mechanism of transformer oil containing water impurities. The molecular dynamics of an oil-water micro-system model demonstrates that the increase of aging acid concentration will exponentially expedite thermal diffusion of water molecules. Density

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10

Katsavrias, C., I. A. Daglis, W. Li, et al. "Combined effects of concurrent Pc5 and chorus waves on relativistic electron dynamics." Annales Geophysicae 33, no. 9 (2015): 1173–81. http://dx.doi.org/10.5194/angeo-33-1173-2015.

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Abstract. We present electron phase space density (PSD) calculations as well as concurrent Pc5 and chorus wave activity observations during two intense geomagnetic storms caused by interplanetary coronal mass ejections (ICMEs) resulting in contradicting net effect. We show that, during the 17 March 2013 storm, the coincident observation of chorus and relativistic electron enhancements suggests that the prolonged chorus wave activity seems to be responsible for the enhancement of the electron population in the outer radiation belt even in the presence of pronounced outward diffusion. On the oth

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11

Khan, Muhammad Yar, Yan Liu, Tao Wang, Hu Long, Miaogen Chen, and Dawei Gao. "A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides." Journal of Superconductivity and Novel Magnetism 34, no. 8 (2021): 2141–49. http://dx.doi.org/10.1007/s10948-021-05980-1.

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AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been v

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Zhai, Dawei, and Nancy Sandler. "Electron dynamics in strained graphene." Modern Physics Letters B 33, no. 28 (2019): 1930001. http://dx.doi.org/10.1142/s0217984919300011.

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This paper presents a theoretical description of the effects of strain induced by out-of-plane deformations on charge distributions and transport on graphene. A review of a continuum model for electrons using the Dirac formalism is complemented with elasticity theory to represent strain fields. The resulting model is cast in terms of scalar and pseudo-magnetic fields that control electron dynamics. Two distinct geometries, a bubble and a fold, are chosen to represent the most commonly observed deformations in experimental settings. It is shown that local charge accumulation regions appear in d

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Canton, S. E., X. Zhang, Y. Liu, et al. "Watching the dynamics of electrons and atoms at work in solar energy conversion." Faraday Discussions 185 (2015): 51–68. http://dx.doi.org/10.1039/c5fd00084j.

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The photochemical reactions performed by transition metal complexes have been proposed as viable routes towards solar energy conversion and storage into other forms that can be conveniently used in our everyday applications. In order to develop efficient materials, it is necessary to identify, characterize and optimize the elementary steps of the entire process on the atomic scale. To this end, we have studied the photoinduced electronic and structural dynamics in two heterobimetallic ruthenium–cobalt dyads, which belong to the large family of donor–bridge–acceptor systems. Using a combination

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DAHLEN, NILS ERIK. "EFFECT OF ELECTRON CORRELATION ON THE TWO-PARTICLE DYNAMICS OF A HELIUM ATOM IN A STRONG LASER PULSE." International Journal of Modern Physics B 16, no. 03 (2002): 415–52. http://dx.doi.org/10.1142/s0217979202007987.

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This review discusses the complicated two-electron dynamics of a helium atom in an intense, short laser pulse. A helium gas in femtosecond laser pulses at long wave lengths (λ~700 nm) and high intensities (I~1015 W /cm2) produces surprisingly high numbers of He2+ ions. These laser fields cause large and fast electron oscillations, which makes a solution of the time-dependent Schrödinger equation numerically demanding. The system can be studied using a one-dimensional model atom, which has many of the same properties as the He atom. Using the one-dimensional model, the importance of including e

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15

Zhao, Bin, Shanyu Han, Christopher L. Malbon, Uwe Manthe, David R. Yarkony та Hua Guo. "Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2". Nature Chemistry 13, № 9 (2021): 909–15. http://dx.doi.org/10.1038/s41557-021-00730-1.

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AbstractThe Born–Oppenheimer approximation, assuming separable nuclear and electronic motion, is widely adopted for characterizing chemical reactions in a single electronic state. However, the breakdown of the Born–Oppenheimer approximation is omnipresent in chemistry, and a detailed understanding of the non-adiabatic dynamics is still incomplete. Here we investigate the non-adiabatic quenching of electronically excited OH(A2Σ+) molecules by H2 molecules using full-dimensional quantum dynamics calculations for zero total nuclear angular momentum using a high-quality diabatic-potential-energy m

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LEBO, I. G., N. N. DEMCHENKO, A. B. ISKAKOV, J. LIMPOUCH, V. B. ROZANOV, and V. F. TISHKIN. "Simulation of high-intensity laser–plasma interactions by use of the 2D Lagrangian code “ATLANT-HE”." Laser and Particle Beams 22, no. 3 (2004): 267–73. http://dx.doi.org/10.1017/s0263034604223096.

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Hot electrons may significantly influence interaction of ultrashort laser pulses with solids. Accurate consideration of resonant absorption of laser energy and hot electron generation at a critical surface was achieved through the developed physical and mathematical models. A two-dimensional (2D) ray-tracing algorithm has been developed to simulate laser beam refraction and Bremsstrahlung absorption with allowance for nonlinear influence of a strong electromagnetic field. Hot electron transport was considered as a straight-line flow weakening by a friction force calculated in the approximation

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Kurzyna, Marcin, and Tomasz Kwapiński. "Electron Pumping and Spectral Density Dynamics in Energy-Gapped Topological Chains." Applied Sciences 11, no. 2 (2021): 772. http://dx.doi.org/10.3390/app11020772.

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Electron pumping through energy-gapped systems is restricted for vanishing local density of states at the Fermi level. In this paper, we propose a topological Su–Schrieffer–Heeger (SSH) chain between unbiased leads as an effective electron pump. We analyze the electron transport properties of topologically trivial and nontrivial systems in the presence of external time-dependent forces in the form of one-Gaussian or two-Gaussian perturbations (train impulses). We have found that the topologically trivial chain stands for much better charge pump than other normal or nontrivial chains. It is imp

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18

Deng, Gang-Hua, Yuqin Qian, Tong Zhang, Jian Han, Hanning Chen, and Yi Rao. "Two-dimensional electronic–vibrational sum frequency spectroscopy for interactions of electronic and nuclear motions at interfaces." Proceedings of the National Academy of Sciences 118, no. 34 (2021): e2100608118. http://dx.doi.org/10.1073/pnas.2100608118.

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Interactions of electronic and vibrational degrees of freedom are essential for understanding excited-states relaxation pathways of molecular systems at interfaces and surfaces. Here, we present the development of interface-specific two-dimensional electronic–vibrational sum frequency generation (2D-EVSFG) spectroscopy for electronic–vibrational couplings for excited states at interfaces and surfaces. We demonstrate this 2D-EVSFG technique by investigating photoexcited interface-active (E)-4-((4-(dihexylamino) phenyl)diazinyl)-1-methylpyridin-1- lum (AP3) molecules at the air–water interface a

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García-López, Cristian Eduardo, Irineo-Pedro Zaragoza Rivera, Benjamín Vargas-Arista, and Verónica Estrella-Suarez. "Molecular Structures of ZnO by Aggregates of Atoms and Interaction of Two Monolayers." European Journal of Engineering Research and Science 4, no. 10 (2019): 162–66. http://dx.doi.org/10.24018/ejers.2019.4.10.1605.

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The first-principles calculations are useful for determining electronic and structural properties for a model that simulates a material composed of atomic clusters of ZnO through the analysis of interaction energies and charge distribution. The two-dimensional structural form of ZnO aggregates shows regularly flat hexagons obtained in models of 6, 27 and 54 atoms of Zinc and Oxygen. The structure of a three-dimensional system was determined by dynamics calculations by using the interaction of a pair of monolayers consisting of 108 atoms and as a result, a cage structure was formed from a clust

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Förner, Wolfgang. "Theoretical Study of Bipolaron Dynamics in Polyparaphenylene: II. Density Functional Theory (DFT) Calculations on Neutral Dimers and Semiempirical Hückel-Type Calculations on Neutral and Charged Model Chains." Collection of Czechoslovak Chemical Communications 70, no. 6 (2005): 689–730. http://dx.doi.org/10.1135/cccc20050689.

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We have derived earlier the rather lengthy formalism for time simulations in poly(p-phenylene), treating the rings as semirigid rotors. To this end the Euler-Lagrange formalism had to be used. As a first step we intended to parametrize the simplified Hückel-type hamiltonian on the basis of density functional theory (DFT) calculations on some dimeric model systems. The results of this attempt are reported here. However, calculations on much longer chains, containing up to 200 rings, show a clear tendency of our model to favor the quinoid B-phase structure over the aromatic one. Further, in doub

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Paul, Bishwajit, Tanmoy Banerjee, and B. C. Sarkar. "Spatiotemporal Dynamics of a Network of Coupled Time-Delay Digital Tanlock Loops." International Journal of Bifurcation and Chaos 26, no. 05 (2016): 1650076. http://dx.doi.org/10.1142/s0218127416500760.

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The time-delay digital tanlock loop (TDTLs) is an important class of phase-locked loop that is widely used in electronic communication systems. Although nonlinear dynamics of an isolated TDTL has been studied in the past but the collective behavior of TDTLs in a network is an important topic of research and deserves special attention as in practical communication systems separate entities are rarely isolated. In this paper, we carry out the detailed analysis and numerical simulations to explore the spatiotemporal dynamics of a network of a one-dimensional ring of coupled TDTLs with nearest nei

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Sadlej, Andrzej J., Ota Bludský, and Vladimír Špirko. "Vibrational Dynamics of the H2O . HF Complex. Potential Energy and Electric Dipole Moment Surfaces." Collection of Czechoslovak Chemical Communications 58, no. 12 (1993): 2813–30. http://dx.doi.org/10.1135/cccc19932813.

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A total of 330 points on the potential energy and electric dipole moment surfaces of the ground electronic state of the H2O . HF complex have been calculated ab initio using the SCF method and many-body perturbation theory (MBPT). To keep the calculations manageable, the geometry parameters of H2O were fixed at their experimental values and only certain two dimensional sections of the total surfaces have been evaluated. for each of the two-dimensional surface section, analytic potential energy and electric dipole moment functions have been fitted through the points and corresponding vibrationa

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Lee, Gun-Do, Alex W. Robertson, Sungwoo Lee, et al. "Direct observation and catalytic role of mediator atom in 2D materials." Science Advances 6, no. 24 (2020): eaba4942. http://dx.doi.org/10.1126/sciadv.aba4942.

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The structural transformations of graphene defects have been extensively researched through aberration-corrected transmission electron microscopy (AC-TEM) and theoretical calculations. For a long time, a core concept in understanding the structural evolution of graphene defects has been the Stone-Thrower-Wales (STW)–type bond rotation. In this study, we show that undercoordinated atoms induce bond formation and breaking, with much lower energy barriers than the STW-type bond rotation. We refer to them as mediator atoms due to their mediating role in the breaking and forming of bonds. Here, we

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LUKEŠ, VLADIMÍR, ROLAND ŠOLC, MARIO BARBATTI, HANS LISCHKA, and HARALD-FRIEDRICH KAUFFMANN. "TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS." Journal of Theoretical and Computational Chemistry 09, no. 01 (2010): 249–63. http://dx.doi.org/10.1142/s0219633610005645.

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A systematic study of torsional potential curves in electronic ground state based on second-order Møller–Plesset energy (MP2), density functional theory (DFT), and Austin mode 1 (AM1) methods is presented for para-phenylenevinylene oligomers constructed from two to four aromatic rings. The semiempirical AM1 approach gives the correct location of potential energy minima in comparison with the reference MP2 calculations and literature data. However, the semiempirical AM1 energy barriers at perpendicular orientation are ca. 30% smaller than the MP2 ones. The DFT calculations indicate optimal plan

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Erkoc, Sakir. "Cluster, Surface and Bulk Properties of ZnCd Binary Alloys: Molecular-Dynamics Simulations." Materials Science Forum 502 (December 2005): 51–56. http://dx.doi.org/10.4028/www.scientific.net/msf.502.51.

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The structural and electronic properties of isolated neutral ZnmCdn clusters for m+n £ 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissosiation channels of the clusters considered have been obtained. An empirical many-body potential energy function (PEF), which comprices two- and three-body atomic interactions, has been developed to investigate the structural features and energetics of ZnmCdn (m+n=3,4) microclusters. The most stable structures were found to

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MOSHER, D., B. V. WEBER, B. MOOSMAN, et al. "Measurement and analysis of gas-puff density distributions for plasma radiation source z pinches." Laser and Particle Beams 19, no. 4 (2001): 579–95. http://dx.doi.org/10.1017/s026303460119405x.

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High-sensitivity interferometry measurements of initial density distributions are reviewed for a wide range of gas-puff nozzles used in plasma radiation source (PRS) z-pinch experiments. Accurate gas distributions are required for determining experimental load parameters, modeling implosion dynamics, understanding the radiation properties of the stagnated pinch, and for predicting PRS performance in future experiments. For a number of these nozzles, a simple ballistic-gas-flow model (BFM) has been used to provide good physics-based analytic fits to the measured r, z density distributions. Thes

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Jiang, Yingyan, Hua Su, Wei Wei, Yongjie Wang, Hong-Yuan Chen, and Wei Wang. "Tracking the rotation of single CdS nanorods during photocatalysis with surface plasmon resonance microscopy." Proceedings of the National Academy of Sciences 116, no. 14 (2019): 6630–34. http://dx.doi.org/10.1073/pnas.1820114116.

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While rotational dynamics of anisotropic nanoobjects has often been limited in plasmonic and fluorescent nanomaterials, here we demonstrate the capability of a surface plasmon resonance microscopy (SPRM) to determine the orientation of all kinds of anisotropic nanomaterials. By taking CdS nanorods as an example, it was found that two-dimensional Fourier transform of the asymmetrical wave-like SPRM image resulted in a peak in its angular spectrum inkspace. Consistency between the peak angle and the geometrical orientation of the nanorod was validated by both in situ scanning electron microscope

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Li, Jun, Yuhong Huang, Hongkuan Yuan, and Hong Chen. "Predicted hexagonal titanium nitride monolayer as an intrinsic ferromagnetic semiconductor." European Physical Journal Applied Physics 95, no. 1 (2021): 10601. http://dx.doi.org/10.1051/epjap/2021210025.

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Two-dimensional (2D) magnetic semiconductors have great promising for energy-efficient ultracompact spintronics due to the low-dimensional ferromagnetic and semiconducting behavior. Here, we predict hexagonal titanium nitride monolayer (h-TiN) to be a ferromagnetic semiconductor by investigating stability, magnetism, and carrier transport of h-TiN using the first-principles calculations. The thermodynamical stability of h-TiN is revealed by phonon dispersion, molecular dynamics simulation and formation energy. The energy band structure shows that h-TiN is a ferromagnetic semiconductor with med

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Patrizi, Barbara, Concetta Cozza, Adriana Pietropaolo, Paolo Foggi, and Mario Siciliani de Cumis. "Synergistic Approach of Ultrafast Spectroscopy and Molecular Simulations in the Characterization of Intramolecular Charge Transfer in Push-Pull Molecules." Molecules 25, no. 2 (2020): 430. http://dx.doi.org/10.3390/molecules25020430.

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The comprehensive characterization of Intramolecular Charge Transfer (ICT) stemming in push-pull molecules with a delocalized π-system of electrons is noteworthy for a bespoke design of organic materials, spanning widespread applications from photovoltaics to nanomedicine imaging devices. Photo-induced ICT is characterized by structural reorganizations, which allows the molecule to adapt to the new electronic density distribution. Herein, we discuss recent photophysical advances combined with recent progresses in the computational chemistry of photoactive molecular ensembles. We focus the disc

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Belchior, J. C., J. P. Braga, and N. HT Lemes. "Classical analysis of intermolecular potentials for ArCO2 rotational collisions." Canadian Journal of Chemistry 79, no. 2 (2001): 211–20. http://dx.doi.org/10.1139/v00-165.

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Classical trajectory calculations have been performed for four potential energy functions to describe ArCO2 collisions. A comparison is given between classical cross sections calculated using the two most recent potential surfaces and two older intermolecular potential surfaces based on the electron gas model. The two-dimensional atom ellipsoid model has also been applied for the study of multiple collisions. The model was able to predict such a phenomenon in agreement with quantum scattering results previously published for an ab initio potential surface in the region of very low collision e

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NANBU, SHINKOH, MUTSUMI AOYAGI, HIDEYUKI KAMISAKA, HIROKI NAKAMURA, WENSHENG BIAN, and KYOSHI TANAKA. "CHEMICAL REACTIONS IN THE O(1D) + HCl SYSTEM I." Journal of Theoretical and Computational Chemistry 01, no. 02 (2002): 263–73. http://dx.doi.org/10.1142/s0219633602000191.

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New global ab initio potential energy surfaces (PES) are presented for the low-lying 11A′, 11A′′ and 21A′ electronic states which are correlated to O (1D) + HCl . These potential energy surfaces are computed by using the multi-reference configuration interaction method with the Davidson correction (MRCI+Q). The reference functions are constructed by the complete active space self-consistent field (CASSCF) calculations using the quadruple zeta + polarization basis set augmented with diffuse functions. The computations are carried out at about 5000 molecular conformations on each three-dimension

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Hoch, Laura B., Paul Szymanski, Kulbir Kaur Ghuman, et al. "Carrier dynamics and the role of surface defects: Designing a photocatalyst for gas-phase CO2 reduction." Proceedings of the National Academy of Sciences 113, no. 50 (2016): E8011—E8020. http://dx.doi.org/10.1073/pnas.1609374113.

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In2O3-x(OH)y nanoparticles have been shown to function as an effective gas-phase photocatalyst for the reduction of CO2 to CO via the reverse water–gas shift reaction. Their photocatalytic activity is strongly correlated to the number of oxygen vacancy and hydroxide defects present in the system. To better understand how such defects interact with photogenerated electrons and holes in these materials, we have studied the relaxation dynamics of In2O3-x(OH)y nanoparticles with varying concentration of defects using two different excitation energies corresponding to above-band-gap (318-nm) and ne

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Pileni, M. P. "Fabrication and physical properties of self-organized silver nanocrystals." Pure and Applied Chemistry 72, no. 1-2 (2000): 53–65. http://dx.doi.org/10.1351/pac200072010053.

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A simple method is used to prepare highly monodispersed silver nanoparticles in the liquid phase, which starts from an initial synthesis in functionalized AOT reverse micelles. To narrow the particle size distribution from 43 to 12.5% in dispersion, the particles are extracted from the micellar solution. The size-selected precipitation method is used. The nanocrystallites dispersed in hexane are deposited on a support. A monolayer made of nanoparticles with spontaneous compact hexagonal organization is observed. The immersion of the support on the solution yields to the formation of organized

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Wang, Ai, Jamshid Ashurov, Aziz Ibragimov, et al. "Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 72, no. 1 (2016): 142–50. http://dx.doi.org/10.1107/s2052520615023690.

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(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetic acid is a member of a biologically active class of compounds. Its molecular structure in the crystal has been determined by X-ray diffraction, and its gas phase structure was obtained by quantum chemical calculations at the B3LYP/6-311++G(d,p) level of theory. In order to understand the dynamics of the molecule, two presumably soft degrees of freedom associated with the relative orientation of the planar benzoxazolone system and its substituent at the N atom were varied systematically. Five conformers have been identified as local minima on the resulting t

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Klein, Richard I., and Jonathan Arons. "Radiation Gas Dynamics of Polar Cap Accretion onto Magnetized Neutron Stars." Symposium - International Astronomical Union 125 (1987): 246. http://dx.doi.org/10.1017/s0074180900160826.

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We present results of the first self-consistent, time-dependent, 2-D calculations of the accretion of plasma onto polar caps of high luminosity (L*>1036erg-s−1) magnetized neutron stars. We follow the temporal and spatial evolution of three fluids, electrons, ions and photons in a superstrong (B=3×1012 Gauss) dipole magnetic field where radiation pressure dominates plasma pressure by solving coupled 2-D equations of radiation hydrodynamics. We have included several physical processes in the radiation-plasma coupling in superstrong magnetic fields (Klein, et al., 1984, Santa Cruz Workshop on

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Borchardt, Norman, and Roland Kasper. "Parametric model of electric machines based on exponential Fourier approximations of magnetic air gap flux density and inductance." COMPEL - The international journal for computation and mathematics in electrical and electronic engineering 37, no. 1 (2018): 520–35. http://dx.doi.org/10.1108/compel-06-2017-0251.

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Purpose This study aims to present a parametric model of a novel electrical machine, based on a slotless air gap winding, allowing for fast and precise magnetic circuit calculations. Design/methodology/approach Approximations of Fourier coefficients through an exponential function deliver the required nonlinear air gap flux density and inductance. Accordingly, major machine characteristics, such as back-EMF and torque, can be calculated analytically with high speed and precision. A physical model of the electrical machine with air gap windings is given. It is based on a finite element analysis

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Breuillard, H., Y. Zaliznyak, V. Krasnoselskikh, O. Agapitov, A. Artemyev, and G. Rolland. "Chorus wave-normal statistics in the Earth's radiation belts from ray tracing technique." Annales Geophysicae 30, no. 8 (2012): 1223–33. http://dx.doi.org/10.5194/angeo-30-1223-2012.

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Abstract. Discrete ELF/VLF (Extremely Low Frequency/Very Low Frequency) chorus emissions are one of the most intense electromagnetic plasma waves observed in radiation belts and in the outer terrestrial magnetosphere. These waves play a crucial role in the dynamics of radiation belts, and are responsible for the loss and the acceleration of energetic electrons. The objective of our study is to reconstruct the realistic distribution of chorus wave-normals in radiation belts for all magnetic latitudes. To achieve this aim, the data from the electric and magnetic field measurements onboard Cluste

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Sanborn, B. A. "Total Dielectric Function Approach to the Electron Boltzmann Equation for Scattering from a Two-Dimensional Coupled Mode System." VLSI Design 6, no. 1-4 (1998): 69–72. http://dx.doi.org/10.1155/1998/70276.

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The nonequilibrium total dielectric function lends itself to a simple and general method for calculating the inelastic collision term in the electron Boltzmann equation for scattering from a coupled mode system. Useful applications include scattering from plasmon-polar phonon hybrid modes in modulation doped semiconductor structures. This paper presents numerical methods for including inelastic scattering at momentum-dependent hybrid phonon frequencies in the low-field Boltzmann equation for two-dimensional electrons coupled to bulk phonons. Results for electron mobility in GaAs show that the

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Karkina, Lidia, Iliya Karkin, Andrey Kuznetsov, and Yuri Gornostyrev. "Alloying Element Segregation and Grain Boundary Reconstruction, Atomistic Modeling." Metals 9, no. 12 (2019): 1319. http://dx.doi.org/10.3390/met9121319.

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Grain boundary (GB) segregation is an important phenomenon that affects many physical properties, as well as microstructure of polycrystals. The segregation of solute atoms on GBs and its effect on GB structure in Al were investigated using two approaches: First principles total energy calculations and the finite temperature large-scale atomistic modeling within hybrid MD/MC approach comprising molecular dynamics and Monte Carlo simulations. We show that the character of chemical bonding is essential in the solute–GB interaction, and that formation of directed quasi-covalent bonds between Si a

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Borzehandani, Mostafa Yousefzadeh, Emilia Abdulmalek, Mohd Basyaruddin Abdul Rahman, and Muhammad Alif Mohammad Latif. "Elucidating the Aromatic Properties of Covalent Organic Frameworks Surface for Enhanced Polar Solvent Adsorption." Polymers 13, no. 11 (2021): 1861. http://dx.doi.org/10.3390/polym13111861.

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Covalent organic frameworks (COFs) have a distinguished surface as they are mostly made by boron, carbon, nitrogen and oxygen. Many applications of COFs rely on polarity, size, charge, stability and hydrophobicity/hydrophilicity of their surface. In this study, two frequently used COFs sheets, COF-1 and covalent triazine-based frameworks (CTF-1), are studied. In addition, a theoretical porous graphene (TPG) was included for comparison purposes. The three solid sheets were investigated for aromaticity and stability using quantum mechanics calculations and their ability for water and ethanol ads

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Yu, Tsung-Hsing, and Kevin F. Brennan. "Monte Carlo calculation of two-dimensional electron dynamics in GaN–AlGaN heterostructures." Journal of Applied Physics 91, no. 6 (2002): 3730–36. http://dx.doi.org/10.1063/1.1448889.

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ZASPEL, C. E., and JOHN E. DRUMHELLER. "ELECTRON PARAMAGNETIC RESONANCE DETECTION OF SOLITONS IN TWO-DIMENSIONAL MAGNETS." International Journal of Modern Physics B 10, no. 27 (1996): 3649–71. http://dx.doi.org/10.1142/s0217979296001987.

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It has previously been assumed that spin waves were the dominant excitations in lower-dimensional magnets. Recently, however, it has been shown that nonlinear excitations or solitons rather than spin waves influence the dynamic thermal quantities such as the spin correlation function which can be investigated experimentally through the electron paramagnetic resonance linewidth. In this review the influence of both spin waves and solitons on the temperature-dependent linewidth in the fluctuation region immediately above the ordering temperature is discussed. It is seen that both excitations res

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SHARMA, A. C., and A. BAJPAI. "DYNAMICAL CONDUCTIVITY OF LOW-DIMENSIONAL SYSTEMS." International Journal of Modern Physics B 16, no. 10 (2002): 1511–31. http://dx.doi.org/10.1142/s0217979202010294.

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A calculation of dynamical conductivity is performed for low-dimensional systems, by taking into account the screening of field. Our calculation is valid for all value of wave vector and frequency. The Drude conductivity of three, two and one-dimensional free electron gas, layered electron gas and quantum wire system can be deduced from our calculation. However, our calculation suggests that the use of Drude formulae of conductivity to explain experimental result on microwave and infra-red conductivity, in long wave length limit, can be highly erroneous in case of low-dimensional system that o

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Bilgeç Akyüz, G., A. Siddiki, and İ. Sökmen. "Magnetotransport calculations for two-dimensional electrons with exchange and correlation interactions." Physica E: Low-dimensional Systems and Nanostructures 69 (May 2015): 364–70. http://dx.doi.org/10.1016/j.physe.2015.02.009.

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BANG, Junhyeok. "Excited Carrier Dynamics in Two-dimensional Materials." Physics and High Technology 29, no. 9 (2020): 15–21. http://dx.doi.org/10.3938/phit.29.032.

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When electrons in materials are excited, they undergo several dynamic processes such as carrier thermalization, transfer, and recombination. These fundamental excited state processes are crucial to understanding the microscopic principles at work in electronic and optoelectronic devices. This article introduces the excited carrier dynamics in a two-dimensional van der Waals material and reveals several interesting phenomena that do not occur in bulk materials. Particularly, the focus will be two dynamic processes: carrier multiplication and ultrafast charge transfer.

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Eaglesham, D. J. "Perturbation theory for dynamical diffraction calculations." Proceedings, annual meeting, Electron Microscopy Society of America 47 (August 6, 1989): 482–83. http://dx.doi.org/10.1017/s042482010015438x.

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The dynamical diffraction of high-energy electrons may be calculated to a fair degree of accuracy by several methods. The most widespread techniques involve either multislice calculations or Bloch wave diagonalisation, the two giving equivalent results for diffracted beam intensities for a given set of conditions. However, both types of calculation are approximate, in that they involve a truncated expansion (of not only the electron wavefunction but also the crystal potential) in the number of diffracting beams. Bloch wave diagonalisations, for example, involve computation times which increase

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Towler, M. D., N. J. Russell, and Antony Valentini. "Time scales for dynamical relaxation to the Born rule." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 468, no. 2140 (2011): 990–1013. http://dx.doi.org/10.1098/rspa.2011.0598.

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We illustrate through explicit numerical calculations how the Born rule probability densities of non-relativistic quantum mechanics emerge naturally from the particle dynamics of de Broglie–Bohm pilot-wave theory. The time evolution of a particle distribution initially not equal to the absolute square of the wave function is calculated for a particle in a two-dimensional infinite potential square well. Under the de Broglie–Bohm ontology, the box contains an objectively existing ‘pilot wave’ which guides the electron trajectory, and this is represented mathematically by a Schrödinger wave funct

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Duke, Jessica Ryan, and Nandini Ananth. "Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates." Faraday Discussions 195 (2016): 253–68. http://dx.doi.org/10.1039/c6fd00123h.

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We present a mean field ring polymer molecular dynamics method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. Our approach involves calculating a transition state theory (TST) estimate to the rate using an exact path integral in discrete electronic states and continuous Cartesian nuclear coordinates. A dynamic recrossing correction to the TST rate is then obtained from real-time dynamics simulations using mean field ring polymer molecular dynamics. We employ two different reaction coordinates in our simulations and show that, despite t

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Błasiak, Przemysław, Marcin Opalski, Parthkumar Parmar, Cezary Czajkowski, and Sławomir Pietrowicz. "The Thermal—Flow Processes and Flow Pattern in a Pulsating Heat Pipe—Numerical Modelling and Experimental Validation." Energies 14, no. 18 (2021): 5952. http://dx.doi.org/10.3390/en14185952.

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The aim of the article is to numerically model a two-dimensional multiphase flow based on the volume of fluid method (VOF) in a pulsating heat pipe (PHP). The current state of knowledge regarding the modeling of these devices was studied and summarised. The proposed model is developed within open source software, OpenFOAM, based on the predefined solver called interPhaseChangeFoam. The analyses were carried out in terms of the influence of four different mass transfer models between the phases, proposed by Tanasawa, Lee, Kafeel and Turan, and Xu et al. on the shape and dynamics of the internal

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Yu, Renwen, and F. Javier García de Abajo. "Chemical identification through two-dimensional electron energy-loss spectroscopy." Science Advances 6, no. 28 (2020): eabb4713. http://dx.doi.org/10.1126/sciadv.abb4713.

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We explore a disruptive approach to nanoscale sensing by performing electron energy loss spectroscopy through the use of low-energy ballistic electrons that propagate on a two-dimensional semiconductor. In analogy to free-space electron microscopy, we show that the presence of analyte molecules in the vicinity of the semiconductor produces substantial energy losses in the electrons, which can be resolved by energy-selective electron injection and detection through actively controlled potential gates. The infrared excitation spectra of the molecules are thereby gathered in this electronic devic

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