WorldCat Identities

Irle, Stephan 1970-

Works: 9 works in 28 publications in 2 languages and 1,325 library holdings
Roles: Author, Editor
Publication Timeline
Most widely held works by Stephan Irle
Spectroscopy, dynamics and molecular theory of carbon plasmas and vapors : advances in the understanding of the most complex high-temperature elemental system by Stephan Irle( )

17 editions published between 2009 and 2011 in English and held by 1,311 WorldCat member libraries worldwide

Ch. 1. Spectroscopy of carbon nanotube production processes / B.A. Cruden -- ch. 2. Spectroscopic studies on laser-produced carbon vapor / K. Sasaki -- ch. 3. Kinetic and diagnostic studies of carbon containing plasmas and vapors using laser absorption techniques / J. Ropcke, A. Rousseau and P.B. Davies -- ch. 4. Spectroscopy of carbon containing diatomic molecules / J.O. Hornkohl, L. Nemes and C. Parigger -- ch. 5. Optical emission spectroscopy of C[symbol] and C[symbol] molecules in laser ablation carbon plasma / N.A. Savastenko and N.V. Tarasenko -- ch. 6. Intra-cavity laser spectroscopy of carbon clusters / S. Raikov and L. Boufendi -- ch. 7. Dynamics of laser-ablated carbon plasma for thin film deposition : spectroscopic and imaging approach / R.K. Thareja and A.K. Sharma -- ch. 8. Laser spectroscopy of transient carbon species in the context of soot formation / V. Nevrly [und weitere] -- ch. 9. Developing new production and observation methods for various sized carbon nanomaterials from clusters to nanotubes / T. Sugai -- ch. 10. Potential model for molecular dynamics of carbon / A.M. Ito and H. Nakamura -- ch. 11. Electronic and molecular structures of small- and medium-sized carbon clusters / V. Parasuk -- ch. 12. Vibrational spectroscopy of linear carbon chains / C.-P. Chou [und weitere] -- ch. 13. Dynamics simulations of fullerene and SWCNT formation / S. Irle [und weitere] -- ch. 14. Mechanisms of carbon gasification reactions using electronic structure methods / J.F. Espinal, T.N. Truong and F. Mondragon
Die Bedeutung motorisch evozierter Potentiale für die frühzeitige Vorhersage motorischer Defizite bei komatösen Patienten by Stephan Irle( Book )

3 editions published between 1996 and 1997 in German and held by 5 WorldCat member libraries worldwide

Macro- and micor-simulations for a sublimation growth of Sic single crystals( )

1 edition published in 2008 in English and held by 2 WorldCat member libraries worldwide

The numerous technical applications in electronic and optoelectronic devices, such as lasers, diodes, and sensors demand high-quality silicon carbide (SiC) bulk single crystal for industrial applications. We consider a SiC crystal growth process by physical vapor transport (PVT), called modified Lely method. We deal with a model for the micro and macro-scale of the sublimation processes within the growth apparatus. The macroscopic model is based on the heat equation with heat sources due to induction heating and nonlocal interface conditions, representing the heat transfer by radiation. The microscopic model is based on the quantum chemical potential and is computed with molecular dynamics. We study of the temperature evolution in the apparatus and reflect the growth behavior of the microscopic model. We present results of some numerical simulations of the micro- and macro-model of our growth apparatus
Fundamental Understanding of Propellant/Nozzle Interaction for Rocket Nozzle Erosion Minimization Under Very High Pressure Conditions( Book )

2 editions published in 2005 in English and held by 2 WorldCat member libraries worldwide

To substantially increase the operating pressures of future missiles, this MURI project addresses scientific understanding and methods for mitigation of rocket nozzle erosion by solid-propellant combustion products. Several processes can affect the nozzle erosion rate at high pressure and temperature conditions. Three approaches have been used to reduce the thermochemical/mechanical erosion rates of nozzle materials, including improving the thermochemical resistance of the nozzle materials, modifying the solid propellant formulation, and/or introducing boundary-layer control methods. The experimental efforts of the program are guided by state-of-the-art theoretical calculations. During the past year, great progress has been made on the development of both numerical codes and new experimental test facilities. Test rigs have been designed for simulating ultra high-pressure rocket nozzle conditions; with X-ray radiography for erosion rate measurements. A vortex combustor was also designed to simulate propellant product species and to evaluate their effects on nozzle erosion process. A nozzle erosion code has been updated to include comprehensive heterogeneous surface reaction mechanism at high-pressure conditions. The reaction kinetics of nozzle materials has been studied and calculations have been performed using quantum-mechanical and molecular dynamics models. A micro-scale dynamics sub-grid model has been adopted in a parallel LES code to determine the effect of surface shear forces on physical erosion of nozzle throat. Phase diagrams of the W-O-C-H-Cl systems have been obtained to acquire insight into tungsten reaction mechanisms with gaseous mixtures at high-pressure conditions. From equilibrium calculations, tungsten-based nozzles are suitable for aluminized propellants since tungsten oxide and tungsten oxychloride formation are significantly reduced due to the strong affinity of oxygen for aluminum
Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction by Yoshio Nishimoto( )

1 edition published in 2014 in English and held by 1 WorldCat member library worldwide

Density functional theory calculations on the neutral [Mn-12](0) molecular magnet and super-reduced [Mn-12](8- ) cluster were employed to investigate the experimental geometrical changes observed during discharging in a molecular cluster battery. It was found that for relevant low-spin states the eight electrons added in [Mn-12](8- ) are mainly added to the outer eight Mn atoms, causing elongation of the bonds between outer Mn and their surrounding O atoms, while the inner Mn-4 cluster is less affected by the reduction. [GRAPHICS] Schematic representation of the spin density of the neutral [Mn-12](0) cluster and its super-reduced state [Mn-12](8- ), for which several possible spin states were found
DFT calcultions on fullerenes nd carbon nanotubes( Book )

1 edition published in 2008 in English and held by 1 WorldCat member library worldwide

Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold1( )

1 edition published in 2018 in English and held by 1 WorldCat member library worldwide

Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method Sc, Ti, Fe, Co, and Ni by Guishan Zheng( )

1 edition published in 2007 in English and held by 1 WorldCat member library worldwide

Recently developed parameters for five first-row transition-metal elements (M = Sc, Ti, Fe, Co, and Ni) in combination with H, C, N, and O as well as the same metal (M-M) for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method have been calibrated. To test their performance a couple sets of compounds have been selected to represent a variety of interactions and bonding schemes that occur frequently in transition-metal containing systems. The results show that the DFTB method with the present parameters in most cases reproduces structural properties very well, but the bond energies and the relative energies of different spin states only qualitatively compared to the B3LYP/SDD+6-31G(d) density functional (DFT) results. An application to the ONIOM(DFT:DFTB) indicates that DFTB works well as the low level method for the ONIOM calculation
Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume1( )

1 edition published in 2018 in English and held by 1 WorldCat member library worldwide

Abstract : Quantum-classical molecular dynamics reveals optimal molecular precursors and temperatures for synthesis of boron-nitride nanostructures. Abstract : We performed nanosecond timescale computer simulations of clusterization and agglomeration processes of boron nitride (BN) nanostructures in hot, high pressure gas, starting from eleven different atomic and molecular precursor systems containing boron, nitrogen and hydrogen at various temperatures from 1500 to 6000 K. The synthesized BN nanostructures self-assemble in the form of cages, flakes, and tubes as well as amorphous structures. The simulations facilitate the analysis of chemical dynamics and we are able to predict the optimal conditions concerning temperature and chemical precursor composition for controlling the synthesis process in a high temperature gas volume, at high pressure. We identify the optimal precursor/temperature choices that lead to the nanostructures of highest quality with the highest rate of synthesis, using a novel parameter of the quality of the synthesis (PQS). Two distinct mechanisms of BN nanotube growth were found, neither of them based on the root-growth process. The simulations were performed using quantum-classical molecular dynamics (QCMD) based on the density-functional tight-binding (DFTB) quantum mechanics in conjunction with a divide-and-conquer (DC) linear scaling algorithm, as implemented in the DC-DFTB-K code, enabling the study of systems as large as 1300 atoms in canonical NVT ensembles for 1 ns time
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Audience level: 0.04 (from 0.03 for Spectrosco ... to 0.97 for Theoretica ...)

Spectroscopy, dynamics and molecular theory of carbon plasmas and vapors : advances in the understanding of the most complex high-temperature elemental system
English (25)

German (3)