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Relevant bibliographies by topics / Atomic and molecular modeling

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Dissertations / Theses
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Academic literature on the topic 'Atomic and molecular modeling'

Author: Grafiati

Published: 9 November 2024

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Journal articles on the topic "Atomic and molecular modeling"

1

Dubernet, M. L., C. M. Zwölf, N. Moreau, and Y. A. Ba. "Atomic and Molecular Databases, VAMDC." Proceedings of the International Astronomical Union 11, A29A (August 2015): 347–48. http://dx.doi.org/10.1017/s1743921316003252.

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AbstractThe VAMDC Consortium is a worldwide consortium which federates Atomic and Molecular databases through an e-science infrastructure and a political organisation. About 90% of the inter-connected databases handle data that are used for the interpretation of spectra and for the modeling of media of many fields of astrophysics. This paper presents how the VAMDC Consortium is organised in order to publish atomic and molecular data for astrophysics.

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Goldenstein, Christopher S., Victor A. Miller, R. Mitchell Spearrin, and Christopher L. Strand. "SpectraPlot.com: Integrated spectroscopic modeling of atomic and molecular gases." Journal of Quantitative Spectroscopy and Radiative Transfer 200 (October 2017): 249–57. http://dx.doi.org/10.1016/j.jqsrt.2017.06.007.

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Zavodinskii, V. G., and E. A. Mikhailenko. "Modeling of carbon combustion in molecular and atomic oxygen." Combustion, Explosion, and Shock Waves 42, no. 3 (May 2006): 247–53. http://dx.doi.org/10.1007/s10573-006-0047-1.

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van Dishoeck, Ewine F. "Atomic and Molecular Data for Diffuse Cloud Chemistry." Highlights of Astronomy 8 (1989): 323–30. http://dx.doi.org/10.1017/s1539299600007942.

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Balaban, Alexandru T. "Local versus Global (i.e. Atomic versus Molecular) Numerical Modeling of Molecular Graphs." Journal of Chemical Information and Modeling 34, no. 2 (March 1, 1994): 398–402. http://dx.doi.org/10.1021/ci00018a028.

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Lei, Xue, and Anatoly F. Zatsepin. "First principles modeling of molecular adsorption on InSe-monolayer." Emerging Materials Research 12, no. 4 (December 1, 2023): 1–7. http://dx.doi.org/10.1680/jemmr.22.00216.

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In this paper, it demonstrates that the calculated physical adsorption energies, substrate-adsorbent distances, and substrate distortions strongly depend on the size of employed supercell and especially on the type of optimization in the case of very flexible 2D monolayers, such as InSe. It has been established that calculations with optimization of only atomic positions and calculations with optimization of atomic positions and lattice parameters can give energies of different signs and values. In-plane (stretching and compression) and out-of-plane (ripple formation) distortions also lead to significant changes in the calculated adsorption energies. Influence of the substrate flexibility and adsorption on electronic structure and optical properties are also discussed.

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Murakami, Izumi, and Takako Kato. "NIFS Atomic Numerical Databases." Highlights of Astronomy 13 (2005): 672–73. http://dx.doi.org/10.1017/s1539299600016804.

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AbstractWe have compiled the atomic and molecular numerical databases which are available through internet. The databases provide basic atomic data, such as collisional ionization and excitation cross sections, which are important for modeling and diagnosing astrophysical plasmas.

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Stevens, Kyle, Thien Tran-Duc, Ngamta Thamwattana, and James M. Hill. "Modeling Interactions between Graphene and Heterogeneous Molecules." Computation 8, no. 4 (December 21, 2020): 107. http://dx.doi.org/10.3390/computation8040107.

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The Lennard–Jones potential and a continuum approach can be used to successfully model interactions between various regular shaped molecules and nanostructures. For single atomic species molecules, the interaction can be approximated by assuming a uniform distribution of atoms over surfaces or volumes, which gives rise to a constant atomic density either over or throughout the molecule. However, for heterogeneous molecules, which comprise more than one type of atoms, the situation is more complicated. Thus far, two extended modeling approaches have been considered for heterogeneous molecules, namely a multi-surface semi-continuous model and a fully continuous model with average smearing of atomic contribution. In this paper, we propose yet another modeling approach using a single continuous surface, but replacing the atomic density and attractive and repulsive constants in the Lennard–Jones potential with functions, which depend on the heterogeneity across the molecules, and the new model is applied to study the adsorption of coronene onto a graphene sheet. Comparison of results is made between the new model and two other existing approaches as well as molecular dynamics simulations performed using the LAMMPS molecular dynamics simulator. We find that the new approach is superior to the other continuum models and provides excellent agreement with molecular dynamics simulations.

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Catlow, C. R. A. "Computer modeling in materials chemistry." Pure and Applied Chemistry 77, no. 8 (January 1, 2005): 1345–48. http://dx.doi.org/10.1351/pac200577081345.

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This short article concerns the application of computer modeling techniques to the growing field of materials chemistry, where modeling techniques are widely used in an increasingly predictive manner. The article focuses on modeling at the atomic and molecular level.

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Chen, Jingrun, and Pingbing Ming. "An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids." Communications in Computational Physics 10, no. 1 (July 2011): 70–89. http://dx.doi.org/10.4208/cicp.270910.131110a.

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AbstractWe propose a multigrid method to solve the molecular mechanics model (molecular dynamics at zero temperature). The Cauchy-Born elasticity model is employed as the coarse grid operator and the elastically deformed state as the initial guess of the molecular mechanics model. The efficiency of the algorithm is demonstrated by three examples with homogeneous deformation, namely, one dimensional chain under tensile deformation and aluminum under tension and shear deformations. The method exhibits linear-scaling computational complexity, and is insensitive to parameters arising from iterative solvers. In addition, we study two examples with inhomogeneous deformation: vacancy and nanoindentation of aluminum. The results are still satisfactory while the linear-scaling property is lost for the latter example.

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Dissertations / Theses on the topic "Atomic and molecular modeling"

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Tuesday, Andrew J. "Modeling Atomic Defects in a Two-Dimensional Lennard-Jones Lattice Using Molecular Dynamics Simulations." University of Akron / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=akron1334579948.

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Ruscio, Jory Zmuda. "Molecular Modeling: Elucidation of Structure/Function Relationships of Proteins and DNA at the Atomic Resolution." Diss., Virginia Tech, 2007. http://hdl.handle.net/10919/27219.

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While experiments provide valuable information about biological molecules, current technology cannot yet monitor atomic fluctuations at relevant time scales. Theoretical computational simulations are able to model the appropriate interactions at atomic resolution. Computational techniques have become widely used for identifying interactions in biological systems. Such methods have proven quite accurate in their ability to reproduce experimental data and also in screening and predicting pertinent activities. Molecular modeling employs theoretical and computational techniques to elucidate biologically relevant information from macromolecular structures. Three biological systems, the nucleosome core particle, myoglobin and glycosyl hydrolase family 1 beta-glucosidases will be examined with molecular modeling methods. Results of our analyses provide information about DNA flexibility and packaging, internal migration of ligands in a small protein, and substrate specificity of an enzyme system.
Ph. D.

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Hooshmand, Mohammad Shahriar. "Atomic-scale modeling of twinning in titanium and other HCP alloys." The Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1566143337320934.

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Tang, Ming. "Atomic-scale biophysics modelling of type I collagen in the extracellular matrix." Thesis, Queensland University of Technology, 2019. https://eprints.qut.edu.au/124650/1/Ming_Tang_Thesis.pdf.

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This thesis explores the biophysics of collagen in the extracellular matrix under external stimuli, by performing cutting edge MD simulations. The obtained results provide significant insights into the design and manufacturing of artificial biomaterials for surgical tissue treatments, of collagen for regenerative medicine applications, and of gold nanoparticles for biomedical applications. The probed biophysical properties consist of the structural properties and the mechanical properties, where the mechanical properties of collagen are regulated by its structure at different levels of hierarchies.

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Marsh, R. J. "Kinematic modelling of non reactive and reactive collisions." Thesis, University of Sussex, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.270740.

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Gao, D. "Modeling of adsorption and atomic force microscopy imaging of molecules on insulating surfaces." Thesis, University College London (University of London), 2015. http://discovery.ucl.ac.uk/1468925/.

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The study of atoms and molecules on bulk insulating surfaces is of critical importance to many fields of surface science including lubrication, and molecular electronics. I studied these systems by using a variety of theoretical methods to predict adsorption geometry, diffusion pathways, and film structure, and to interpret noncontact atomic force microscopy (NCAFM) data. I began by using molecular dynamics (MD) simulations to predict that Pd atoms deposited onto MgO(100) exhibit some transient mobility. They were initially able to move across the surface, but were eventually captured at an adsorption site when enough energy had been dissipated. Similarly, deposited molecules may also be able move around and find nucleation sites such as step edges or kinks before becoming stabilized on surface terraces at low temperature. I then moved on to study the properties of single molecules on oxide surfaces. I combined my theoretical calculations with experimental data to compare adsorption sites and geometries of Co-Salen molecules on NaCl(100) and NiO(100). I used density functional theory calculations (DFT) to show that minor differences in commensurability between the molecule and the surface can qualitatively change adsorption. Both surfaces are bulk insulators with simple cubic crystal structures, however, a much higher adsorption energy and distortion of the molecule on NiO(100) produced a signiﬁcant vertical dipole moment. Single molecules adsorbed onto insulators can be directly imaged with chemical resolution using metal coated NCAFM tips. However, accurate interpretation of the results is needed. I studied metallic tips using DFT calculations and developed a point dipole model to represent the Cr coated tips used experimentally. I then fit the position and magnitude of the point dipole in this model directly to experimental scan-lines and was able to produce virtual AFM (VAFM) images and scan-lines that were in quantitative agreement with experiment. This method simultaneously reduced the complexity of interpretation of experimental data and the computational cost of producing VAFM images. Finally, I studied larger systems using a hybrid quantum mechanics/molecular mechanics (QM/MM) and parametrized classical force fields using genetic algorithm (GA) methods. This allowed me to study CDB, a large organic molecule, on KCl(100). Static DFT calculations and classical MD simulations using these force fields showed that adsorbed CDB molecules are mobile at room temperature and stabilized at step edges due to increased adsorption energy. These results provide insight into the processes and mechanisms that govern deposition, adsorption, and diffusion of atoms and molecules on insulating surfaces and can help guide the design of functional molecules and films.

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Mead, Robert Nielle. "Molecular dynamics modelling of the amorphous calcium silicate and titania silicate atomic-scale structure." Thesis, University of Kent, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.443767.

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Lerebourg, Christophe Jean-Yves Joel. "Development and modelling of a point source integrating cavity absorption meter (PSICAM)." Thesis, University of Plymouth, 2003. http://hdl.handle.net/10026.1/1712.

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The absorption coefficient is a fundamental parameter in understanding the underwater light field, for solving the Radiative Tranfer Equation and understanding/interpreting remotely sensed data from the ocean. Measuring the absorption coefficient is particularly complicated in coastal areas where the optical properties of the water body are the result of a complex mixture of dissolved and particulate components, but mainly because of the interfering effect that scattering has upon the measurements. A great variety of in situ instruments and laboratory techniques have been developed to measure total absorption or the absorption by the various fractions that constitute the total absorption. They are, however, all affected by scattering and empirical corrections need to be applied. Among the instruments to measure absorption, a promising one appeared to be one based on an integrating cavity. Kirk (1995, 1997) outlined the principle and theory of an absorption meter based on an integrating sphere: a Point Source Integrating Cavity Absorption Meter (PSICAM). He argued that owing to its design, a PSICAM would be insensitive to scattering. A novel Monte Carlo code was written to simulate the behaviour of a PSICAM of various cavity radiuses. The results of the simulations carried out with this code showed that such an absorption meter should indeed be unaffected by scattering even with high levels of scatterers. One important disadvantage deduced from numerical modelling for a PSICAM is its sensitivity to the reflectivity of the integrating cavity. Several prototype PSICAMs of increasing quality were built and tested with scattering-free standard solutions. A major difficulty in the development of the prototype was found to be the calibration of the integrating sphere reflectivity. A final laboratory instrument made of a Spectralon sphere was built and tested with artificial and natural water samples containing different levels of scattering particles and compared with existing in situ and laboratory techniques: the ac-9 transmissometer and the filter paper technique for particulate absorption as well as measurement of Coloured Dissolved Organic Matter. Compared with the ac-9 transmissometer, the PSICAM showed remarkable agreement even for water with very high content of Suspended Particulate Matter. Very good correlations were obtained when compared with traditional CDOM measurement. In some cases, significant discrepancies occurred with filter paper measurements of particulate absorption. From laboratory to in situ experiments the PSICAM proved to be a reliable instrument assuming that the instrument was regularly and carefully calibrated. Finally, the PSICAM was deployed during a cruise around the Antarctic Peninsula where total and dissolved absorption measurements were carried out together with chlorophyll absorption measurements after extraction in acetone.

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Mallett, Michael John Disney. "An analytical and computer modelling study of atomic motion in fluids constrained by barriers." Thesis, University of Kent, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358039.

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Lawrence, A. J. "Modeling the Optical Response to a Near-Field Probe Tip from a Generalized Multilayer Thin Film." PDXScholar, 2015. https://pdxscholar.library.pdx.edu/open_access_etds/2328.

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The contrast mechanism in Kerr imaging is the apparent angle through which the plane of polarization is rotated upon reflection from a magnetic surface. This can be calculated for a well characterized surface given the polarization state of the incident light. As in traditional optical microscopy, the spatial resolution is limited by diffraction to roughly half the wavelength of the illumination light. The diffraction limit can be circumvented through the use of near-field scanning optical microscopy, in which the illumination source is an evanescent field at the tip of a tapered optical fiber. A novel probe design for near-field optical imaging in reflection mode will be proposed, and experimental work on the development of a near-field Kerr microscope performed up to this point will be presented. The complication in merging these two techniques arises from the complex polarization profile of the evanescent field. This profile can be characterized for a given probe geometry with the use of electromagnetic field modeling software, allowing for subsequent modeling of the polarization profile of the optical response. An algorithm for predicting the optical response to a near-field probe tip from a generalized multilayer thin-film is presented.

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Books on the topic "Atomic and molecular modeling"

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Tan, Cher Ming. Electromigration Modeling at Circuit Layout Level. Singapore: Springer Singapore, 2013.

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Comba, Peter, and Trevor W. Hambley, eds. Molecular Modeling. Weinheim, Germany: Wiley-VCH Verlag GmbH, 1995. http://dx.doi.org/10.1002/9783527615292.

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Kumosinski, Thomas F., and Michael N. Liebman, eds. Molecular Modeling. Washington, DC: American Chemical Society, 1994. http://dx.doi.org/10.1021/bk-1994-0576.

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Comba, Peter. Molecular modeling. Weinheim: VCH, 1995.

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Svanberg, Sune. Atomic and molecular spectroscopy. Berlin: Springer-Verlag, 1990.

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Wilson, Stephen, ed. Atomic and Molecular Properties. Boston, MA: Springer US, 1992. http://dx.doi.org/10.1007/978-1-4899-1639-6.

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Svanberg, Sune. Atomic and Molecular Spectroscopy. Berlin, Heidelberg: Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-97258-4.

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Joachim, Christian, and Siegmar Roth, eds. Atomic and Molecular Wires. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5882-4.

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Campargue, Roger, ed. Atomic and Molecular Beams. Berlin, Heidelberg: Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-642-56800-8.

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Svanberg, Sune. Atomic and Molecular Spectroscopy. Berlin, Heidelberg: Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-642-98107-4.

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Book chapters on the topic "Atomic and molecular modeling"

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Solov’yov, Ilia A., Andrey V. Korol, and Andrey V. Solov’yov. "Atomic Clusters and Nanoparticles." In Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer, 121–70. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-56087-8_4.

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Dasgupta, Arati, Robert W. Clark, John L. Giuliani, Ward J. Thornhill, John P. Apruzese, Brent Jones, and Dave J. Ampleford. "High Accuracy Non-LTE Modeling of X-Ray Radiation in Dense Matter." In New Trends in Atomic and Molecular Physics, 67–90. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-38167-6_5.

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Fallani, Alessio, José Arjona-Medina, Konstantin Chernichenko, Ramil Nugmanov, Jörg Kurt Wegner, and Alexandre Tkatchenko. "Atom-Level Quantum Pretraining Enhances the Spectral Perception of Molecular Graphs in Graphormer." In Lecture Notes in Computer Science, 71–81. Cham: Springer Nature Switzerland, 2024. http://dx.doi.org/10.1007/978-3-031-72381-0_7.

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AbstractThis study explores the impact of pretraining Graph Transformers using atom-level quantum-mechanical features for molecular property modeling. We utilize the ADMET Therapeutic Data Commons datasets to evaluate the benefits of this approach. Our results show that pretraining on quantum atomic properties improves the performance of the Graphormer model. We conduct comparisons with two other pretraining strategies: one based on molecular quantum properties (specifically the HOMO-LUMO gap) and another using a self-supervised atom masking technique. Additionally, we employ a spectral analysis of Attention Rollout matrices to understand the underlying reasons for these performance enhancements. Our findings suggest that models pretrained on atom-level quantum mechanics are better at capturing low-frequency Laplacian eigenmodes from the molecular graphs, which correlates with improved outcomes on most evaluated downstream tasks, as measured by our custom metric.

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Reiter, D. "Modeling of Fusion Edge Plasmas: Atomic and Molecular Data Issues." In Springer Series in Chemical Physics, 29–60. Berlin, Heidelberg: Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/3-540-27362-x_2.

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Bourgogne, C., I. Bury, L. Gehringer, A. Zelcer, F. Cukiernik, E. Terazzi, B. Donnio, and D. Guillon. "Molecular Dynamics Simulations of Liquid-Crystalline Dendritic Architectures." In Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials, 99–122. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-642-04650-6_4.

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Allen, Gregory S., and David L. Stokes. "Modeling, Docking, and Fitting of Atomic Structures to 3D Maps from Cryo-Electron Microscopy." In Methods in Molecular Biology, 229–41. Totowa, NJ: Humana Press, 2012. http://dx.doi.org/10.1007/978-1-62703-176-9_13.

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Shimokawa, Tomotsugu. "Roles of Grain Boundaries in the Strength of Metals by Using Atomic Simulations." In Molecular Modeling and Multiscaling Issues for Electronic Material Applications, 55–75. Boston, MA: Springer US, 2012. http://dx.doi.org/10.1007/978-1-4614-1728-6_4.

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Novoseletsky, Valery, Olfat A. Malak, Gildas Loussouarn, and Olga S. Sokolova. "Building Atomic Models of the Ion Channels Based on Low Resolution Electron Microscopy Maps and Homology Modeling." In Methods in Molecular Biology, 305–19. New York, NY: Springer New York, 2017. http://dx.doi.org/10.1007/978-1-4939-7362-0_23.

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Le Bourlot, J., G. Pincau des Forêts, and E. Roueff. "Modelling the SMC: atomic to molecular transition and emissivities." In New Aspects of Magellanic Cloud Research, 173–74. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/3-540-56432-2_191.

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Jacobs, P. W. M., V. A. Telezhkin, and A. A. Ovodenko. "Application of Green-Function Method to Molecular Systems." In Computer Modelling of Electronic and Atomic Processes in Solids, 31–42. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5662-2_3.

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Conference papers on the topic "Atomic and molecular modeling"

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Aroutiounian, Vladimir M., and Mher Z. Ghoolinian. "Fractal modeling of porous semiconductors." In New Trends in Atomic and Molecular Spectroscopy, edited by Gagik G. Gurzadyan and Artashes V. Karmenyan. SPIE, 1999. http://dx.doi.org/10.1117/12.375283.

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Brunger, M. J., and L. Campbell. "Data Needs and Modeling of the Upper Atmosphere." In ATOMIC AND MOLECULAR DATA AND THEIR APPLICATIONS: 5th International Conference on Atomic and Molecular Data and Their Applications (ICAMDATA). AIP, 2007. http://dx.doi.org/10.1063/1.2727350.

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Stancil, P. C. "Charge Transfer Data Needs for Cometary X-ray Emission Modeling." In ATOMIC AND MOLECULAR DATA AND THEIR APPLICATIONS: 3rd International Conference on Atomic and Molecular Data and Their Applications ICAMDATA. AIP, 2002. http://dx.doi.org/10.1063/1.1516331.

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Bashkirov, Eugene K. "Influence of atomic coherence on entanglement between dipole-coupled Jaynes-Cummings and isolated atom." In Saratov Fall Meeting 2018: Laser Physics, Photonic Technologies, and Molecular Modeling, edited by Vladimir L. Derbov. SPIE, 2019. http://dx.doi.org/10.1117/12.2522425.

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Hassouni, K. "Modeling of Moderate Pressure Microwave Plasmas Used for Diamond Deposition: Collisional Data Required for Process Simulation." In ATOMIC AND MOLECULAR DATA AND THEIR APPLICATIONS: 3rd International Conference on Atomic and Molecular Data and Their Applications ICAMDATA. AIP, 2002. http://dx.doi.org/10.1063/1.1516324.

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Yakubovich, Alexander V., Eugene Surdutovich, and Andrey V. Solov’yov. "Atomic and Molecular Data Needs for Radiation Damage Modeling: Multiscale Approach." In 7TH INTERNATIONAL CONFERENCE ON ATOMIC AND MOLECULAR DATA AND THEIR APPLICATIONS - ICAMDATA-2010. AIP, 2011. http://dx.doi.org/10.1063/1.3585822.

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Margot, J., L. Stafford, J. S. Poirier, Pierre-Marc Bérubé, M. Chaker, Shaoping Zhu, and Jun Yan. "Modeling Etching Plasmas: Needs and Challenges in Atomic and Molecular Data." In ICAMDATA-2008: 6th International Conference on Molecular Data and Their Applications. AIP, 2009. http://dx.doi.org/10.1063/1.3141690.

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Kumar, Navin, and Kishore Pochiraju. "Molecular Dynamics Modeling of Thermal Transport in Damaged Continua." In 2008 Second International Conference on Integration and Commercialization of Micro and Nanosystems. ASMEDC, 2008. http://dx.doi.org/10.1115/micronano2008-70070.

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The interaction between the damage state and the thermal conductivity is studied in this paper. The damage propagation and the effective thermal conductivity of the damaged continuum is studied using equilibrium molecular dynamics (EMD) method based on the Green-Kubo relation. A solid gold lattice is considered and the damage is initiated and propagated by stretching two opposite ends while system is maintained at constant volume, constant temperature (NVT) condition. Both Lennard-Jones (LJ) 6–12 and embedded-atom method (EAM) potentials are used to model the inter-atomic interactions. Results are presented illustrating the load-displacement relationship during damage growth and the thermal conductivity change behavior for a selected crack length.

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Kazaryan, Mishik A., Aleksandra Pushkareva, Igor Ponomarev, and Svetlana Klyuchareva. "Numerical modeling of the vessel heating with copper vapor laser for treatment of vascular skin lesions." In XIII International Conference on Atomic and Molecular Pulsed Lasers, edited by Andrei M. Kabanov and Victor F. Tarasenko. SPIE, 2018. http://dx.doi.org/10.1117/12.2303583.

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Kuptsov, G. V., V. V. Petrov, V. A. Petrov, A. V. Laptev, and E. V. Pestryakov. "The modeling of supercontinuum generation in photonic-crystal fibre in the spectral broadening unit of high-intensity laser system." In XII International Conference on Atomic and Molecular Pulsed Lasers, edited by Victor F. Tarasenko and Andrey M. Kabanov. SPIE, 2015. http://dx.doi.org/10.1117/12.2228451.

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Reports on the topic "Atomic and molecular modeling"

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Hill, Christian. Consultancy Meeting on Evaluation of Fundamental Data on Beryllium-containing Species for Edge Plasma Modelling. IAEA Nuclear Data Section, September 2020. http://dx.doi.org/10.61092/iaea.t5at-c64q.

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Beryllium is a major plasma-facing material in the ITER fusion energy research reactor, where 440 beryllium-coated panels form the first wall (FW) of the vacuum reactor vessel. It is expected that plasma–wall interactions will result in the creation of a complex mixture of atomic, ionic and molecular species containing He, Be and isotopes of H. The aim of this meeting was to advise the IAEA Atomic and Molecular Data Unit on the data required for modelling edge plasma processes in fusion devices and to recommend state-resolved data sets for electron-collision excitation, de-excitation and dissociative recombination of the relevant atomic and molecular species.

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Hill, Christian. Technical Meeting on the Development of Software Programs and Database Tools for Modelling Edge Plasma Processes in Fusion Devices. IAEA Nuclear Data Section, December 2019. http://dx.doi.org/10.61092/iaea.0nm2-cc83.

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A Technical Meeting formulating new and reviewing existing standards and software tools for representing, storing and classifying atomic and molecular species, states and plasma-relevant processes was held at IAEA Headquarters in Vienna from 27 – 29 November 2019. 12 IAEA staff and participants from 6 Member States attended the meeting. This report summarises their discussions and the meeting conclusions and includes drafts of the updated standards documents, which are freely-available on the website of the Atomic and Molecular Data Unit in their final form.

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McGee, Steven, Randi McGee-Tekula, and Jennifer Duck. Does a Focus on Modeling and Explanation of Molecular Interactions Impact Student Learning and Identity? The Learning Partnership, April 2017. http://dx.doi.org/10.51420/conf.2017.1.

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The Interactions curriculum and professional development program is designed to support high school teachers in their transition to the physical science Next Generation Science Standards. Through curriculum materials, an online portal for delivering the digital materials, interactive models of molecular phenomena, and educative teacher guide, teachers are able to support students in bridging the gap between macroscopic and sub-microscopic ideas in physical science by focusing on a modeling and explanation-oriented exploration of attractions and energy changes at the atomic level. During the fall semester of the 2015-16 school year, The Learning Partnership conducted a field test of Interactions with eleven teachers who implemented the curriculum across a diverse set of school districts. As part of the field test, The Learning Partnership examined the impact of teachers’ inquiry-based teaching practices on student learning and identification with the scientific enterprise. The results indicate that students had statistically significant growth in learning from the beginning to end of unit 2 and that the extent to which teachers engaged students in inquiry had a positive statistically significant influence on the growth rate and a statistically significant indirect impact on students’ identification with the scientific enterprise.

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Hill, C. Summary Report of the First Research Coordination Meeting on the Formation and Properties of Molecules in Edge Plasmas. IAEA Nuclear Data Section, December 2023. http://dx.doi.org/10.61092/iaea.4w1d-eec2.

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11 experts in the field of atomic collisional physics and edge plasma modelling for magnetic confinement fusion devices, together with IAEA Staff met from 6 – 8 December 2023 for the First Research Coordination Meeting of the IAEA Coordinated Research Project (CRP) F43027: The Formation and Properties of Molecules in Edge Plasmas. This report summarizes the CRP participants’ workplans for the duration of the project and for its first cycle (12 – 18 months). Collaborative sub-projects were initiated in the specific areas of data needed for molecular hydrogen, boron-containing species, water-derived species in glow discharge plasmas and beryllium hydrides.

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Wolf, R. J., and K. A. Mansour. Molecular modeling of metal hydrides: 2. Calculation of lattice defect structures and energies utilizing the Embedded Atom Method. Office of Scientific and Technical Information (OSTI), December 1990. http://dx.doi.org/10.2172/6335193.

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Braams, B. J., D. Reiter, X. Urbain, V. Kokoouline, D. Wuenderlich, and H. K. Chung. Atomic and Molecular Data for State-Resolved Modelling of Hydrogen and Helium and Their Isotopes in Fusion Plasma (Summary Report of the Third Research Coordination Meeting). IAEA Nuclear Data Section, March 2017. http://dx.doi.org/10.61092/iaea.j9ht-ffsf.

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Lane, N. F. Atomic and molecular sciences. Office of Scientific and Technical Information (OSTI), December 1989. http://dx.doi.org/10.2172/5026215.

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Eberly, J. H. Theoretical atomic and molecular photophysics. Office of Scientific and Technical Information (OSTI), August 1987. http://dx.doi.org/10.2172/6267158.

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Hill, Christian. International Atomic and Molecular Code Centres Network: Virtual Atomic and Molecular Data Centres Consortium Annual Meeting. International Atomic Energy Agency, November 2023. http://dx.doi.org/10.61092/iaea.s57n-ra6p.

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The International Code Centres Network (CCN) is a group of experts developing codes and models for atomic, molecular and plasma-surface interaction data relevant to fusion applications. Variable subsets of the group are brought together by the IAEA Atomic and Molecular Data (AMD) Unit in order to discuss computational and scientific issues associated with code developments. At the 8th Technical Meeting described in this report, which was held virtually from 15 – 17 November 2023, 31 experts in the field of atomic and molecular physics met, representing 23 databases within the Virtual Atomic and Molecular Data Centres (VAMDC) Consortium. The VAMDC brings together research institutions that share a common technical and political framework for the distribution and curation of atomic and molecular data; this virtual meeting was its annual meeting at which priorities for data and software infrastructure development are planned and membership within the collaboration for the coming year established.

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Lancaster, James. Committee on Atomic, Molecular and Optical Sciences. Office of Scientific and Technical Information (OSTI), June 2015. http://dx.doi.org/10.2172/1233308.

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