Mono- and binuclear non-heme iron chemistry from a theoretical perspective

Czech Academy of Sciences Publication Activity Database

Rokob, T. A.; Chalupský, Jakub; Bím, Daniel; Andrikopoulos, Prokopis C.; Srnec, Martin; Rulíšek, Lubomír

2016-01-01

Roč. 21, 5/6 (2016), s. 619-644 ISSN 0949-8257 R&D Projects: GA ČR(CZ) GJ15-10279Y; GA ČR(CZ) GA14-31419S; GA ČR GA15-19143S Grant - others:COST(XE) CM1305 Institutional support: RVO:61388963 ; RVO:61388955 Keywords : non-heme iron * density functional theory * multireference methods * dioxygen activation * reactivity Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.894, year: 2016

Applied Chemistry Division progress report for the period 1990-1992

International Nuclear Information System (INIS)

Bharadwaj, S.R.; Kishore, K.; Ramshesh, V.

1993-01-01

The report covers the research and development (R and D) activities of the Applied Chemistry Division for the period January 1990 to December, 1992. R and D programmes of the Division are formulated to study the chemical aspects related to nuclear power plants and heavy water plants. The Division also gives consultancy to DAE units and outside agencies on water chemistry problems. The thrust areas of the Division's R and D programmes are : decontamination of nuclear facilities, metal water interaction of the materials used in PHT system, chemistry of soluble poisons, biofouling and its control in cooling water circuits, and treatment of cooling waters. Other major R and D activities are in the areas of: solid state reactions and high temperature thermodynamics, primary coolant water chemistry, speciation studies in metal amine systems, high temperature aqueous radiation chemistry. The Division was engaged in studies in novel areas such as dental implants, remote sealing of pipes in MS pipes, and cold fusion. The Division also designed and fabricated instruments like the Knudsen cell mass spectrometer, calorimeters and developed required software. All these R and D activities are reported in the form of individual summaries. A list of publications from the Division and a list of the staff members of the Division are given at the end of the report. (author). tabs., figs., appendices

The defect chemistry of nitrogen in oxides: A review of experimental and theoretical studies

International Nuclear Information System (INIS)

Polfus, Jonathan M.; Norby, Truls; Haugsrud, Reidar

2013-01-01

Incorporation of nitrogen into oxides has in recent years received increased attention as a variable for tuning their functional properties. A vast number of reports have been devoted to improving the photocatalytic properties of TiO 2 , p-type charge carrier concentration in ZnO and the ionic transport properties of ZrO 2 by nitrogen doping. In comparison, the fundamentals of the nitrogen related defect chemistry for a wider range of oxides have been less focused upon. In the present contribution, we review experimental and computational investigations of the nitrogen related defect chemistry of insulating and semiconducting oxides. The interaction between nitrogen and protons is important and emphasized. Specifically, the stability of nitrogen defects such as N O / , NH O × and (NH 2 ) O • is evaluated under various conditions and their atomistic and electronic structure is presented. A final discussion is devoted to the role of nitrogen with respect to transport properties and photocatalytic activity of oxides. - Graphical abstract: Experimental and theoretical investigations of the nitrogen related defect chemistry of a range of wide band gap oxides is reviewed. The interaction between nitrogen dopants and protons is emphasized and described through the atomistic and electronic structure as well as defect chemical processes involving NH and NH 2 defects. Consequently, the physical properties of oxides containing such species are discussed with respect to e.g., diffusion and photocatalytic properties. Highlights: ► Experimental and theoretical investigations of the nitrogen and hydrogen related defect chemistry of wide band gap oxides is reviewed. ► The interaction between nitrogen dopants and protons is important and emphasized. ► Diffusion and photocatalytic properties of N-doped oxides are discussed.

Observation and Theoretical Description of Periodic Geometric Rearrangement in Electronically Excited Nonstoichiometric Sodium-Fluoride Clusters

Czech Academy of Sciences Publication Activity Database

Vajda, Š.; Lupulescu, C.; Merli, A.; Budzyn, F.; Wöste, L.; Hartmann, M.; Pittner, Jiří; Bonačič-Koutecký, V.

2002-01-01

Roč. 89, č. 21 (2002), s. 213404.1-213404.4 ISSN 0031-9007 Institutional research plan: CEZ:AV0Z4040901 Keywords : alkali-halide clusters * Wigner distribution approach * ab initio Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 7.323, year: 2002

Radiation chemistry

International Nuclear Information System (INIS)

Rodgers, F.; Rodgers, M.A.

1987-01-01

The contents of this book include: Interaction of ionizing radiation with matter; Primary products in radiation chemistry; Theoretical aspects of radiation chemistry; Theories of the solvated electron; The radiation chemistry of gases; Radiation chemistry of colloidal aggregates; Radiation chemistry of the alkali halides; Radiation chemistry of polymers; Radiation chemistry of biopolymers; Radiation processing and sterilization; and Compound index

Theoretical growth rates, periods, and pulsation constants for long-period variables

International Nuclear Information System (INIS)

Fox, M.W.; Wood, P.R.

1982-01-01

Theoretical values of the growth rate, period, and pulsation constant for the first three radial pulsation modes in red giants (Population II and galactic disk) and supergiants have been derived in the linear, nonadiabatic approximation. The effects of altering the surface boundary conditions, the effective temperature (or mixing length), and the opacity in the outer layers have been explored. In the standard models, the Q-value for the first overtone can be much larger (Q 1 1 roughly-equal0.04); in addition, the Q-value for the fundamental mode is reduced from previous values, as is the period ratio P 0 /P 1 . The growth rate for the fundamental mode is found to increase with luminosity on the giant branch while the growth rate for the first overtone decreases. Dynamical instabilities found in previous adiabatic models of extreme red giants do not occur when nonadiabatic effects are included in the models. In some massive, luminous models, period ratios P 0 /P 1 approx.7 occur when P 0 approx.2000--5000 days; it is suggested that the massive galactic supergiants and carbon stars which have secondary periods Papprox.2000--7000 days and primary periods Papprox.300--700 days are first-overtone pulsators in which the long secondary periods are due to excitation of the fundamental mode. Some other consequences of the present results are briefly discussed, with particular emphasis on the mode of pulsation of the Mira variables. Subject headings: stars: long-period variables: stars: pulsation: stars: supergiants

Physical explanation of the periodic table.

Science.gov (United States)

Ostrovsky, V N

2003-05-01

The Periodic Table of the elements, the most important generalization in chemistry, is often considered as a representative special case in the study of the relation between chemistry and physics. Its quantum interpretation was initiated, but not completed, by Niels Bohr. In this paper, post-Bohr conceptual developments are discussed from historical and epistemological points of view. The difference between high-precision numerical calculations for individual atoms and the theory of the periodic system as a whole is emphasized. Periodic laws met in Nature are not restricted to the chemical Periodic Table. A comparative study of these laws makes it possible to single out essential features that define the particular pattern of periodicity. It is shown that the periodic system of neutral ground state atoms now has a firm nonempirical quantum-theoretical basis. Alternative approaches, based on group theory and other mathematical schemes, are briefly discussed. It is argued that, while quantum theory is capable of fully accurate calculations for relatively simple atoms or molecular objects, the complexity of polyatomic molecules and chemical reactions guarantees the flourishing of chemistry as a separate scientific discipline.

Chemistry of superheavy elements

International Nuclear Information System (INIS)

Schaedel, M.

2012-01-01

The chemistry of superheavy elements - or transactinides from their position in the Periodic Table - is summarized. After giving an overview over historical developments, nuclear aspects about synthesis of neutron-rich isotopes of these elements, produced in hot-fusion reactions, and their nuclear decay properties are briefly mentioned. Specific requirements to cope with the one-atom-at-a-time situation in automated chemical separations and recent developments in aqueous-phase and gas-phase chemistry are presented. Exciting, current developments, first applications, and future prospects of chemical separations behind physical recoil separators ('pre-separator') are discussed in detail. The status of our current knowledge about the chemistry of rutherfordium (Rf, element 104), dubnium (Db, element 105), seaborgium (Sg, element 106), bohrium (Bh, element 107), hassium (Hs, element 108), copernicium (Cn, element 112), and element 114 is discussed from an experimental point of view. Recent results are emphasized and compared with empirical extrapolations and with fully-relativistic theoretical calculations, especially also under the aspect of the architecture of the Periodic Table. (orig.)

Primary circuit water chemistry during shutdown period at Kalinin NPP

International Nuclear Information System (INIS)

Gorbatenko, S.; Otchenashev, G.; Yurmanov, V.

2005-01-01

The primary circuit water chemistry feature at Kalinin NPP is using of special up-dated regime during the period of unit shutdown for refueling. The main objective of up-dated regime is removing from the circuit long time living corrosion products on SVO-2 ion exchange filters with the purpose of dose rates reduction from the equipment and in such a way reduction of maintenance personnel overexposure. (N.T.)

Theoretical model simulations for the global Thermospheric Mapping Study (TMS) periods

Science.gov (United States)

Rees, D.; Fuller-Rowell, T. J.

Theoretical and semiempirical models of the solar UV/EUV and of the geomagnetic driving forces affecting the terrestrial mesosphere and thermosphere have been used to generate a series of representative numerical time-dependent and global models of the thermosphere, for the range of solar and geoamgnetic activity levels which occurred during the three Thermospheric Mapping Study periods. The simulations obtained from these numerical models are compared with observations, and with the results of semiempirical models of the thermosphere. The theoretical models provide a record of the magnitude of the major driving forces which affected the thermosphere during the study periods, and a baseline against which the actual observed structure and dynamics can be compared.

Chemistry-nuclear chemistry division. Progress report, October 1979-September 1980

International Nuclear Information System (INIS)

Ryan, R.R.

1981-05-01

This report presents the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, element migration and fixation, inorganic chemistry, isotope separation and analysis, atomic and molecular collisions, molecular spectroscopy, muonic x rays, nuclear cosmochemistry, nuclear structure and reactions, radiochemical separations, theoretical chemistry, and unclassified weapons research

Chemistry-nuclear chemistry division. Progress report, October 1979-September 1980

Energy Technology Data Exchange (ETDEWEB)

Ryan, R.R. (comp.)

1981-05-01

This report presents the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, element migration and fixation, inorganic chemistry, isotope separation and analysis, atomic and molecular collisions, molecular spectroscopy, muonic x rays, nuclear cosmochemistry, nuclear structure and reactions, radiochemical separations, theoretical chemistry, and unclassified weapons research.

Analytical Chemistry Division annual progress report for period ending December 31, 1989

International Nuclear Information System (INIS)

1990-04-01

The Analytical Chemistry Division of Oak Ridge National Laboratory (ORNL) is a large and diversified organization. As such, it serves a multitude of functions for a clientele that exists both in and outside of ORNL. These functions fall into the following general categories: Analytical Research, Development and Implementation; Programmatic Research, Development, and Utilization; and Technical Support. The Analytical Chemistry Division is organized into four major sections, each which may carry out any of the three types of work mentioned above. Chapters 1 through 4 of this report highlight progress within the four sections during the period January 1 to December 31, 1989. A brief discussion of the division's role in an especially important environmental program is given in Chapter 5. Information about quality assurance, safety, and training programs is presented in Chapter 6, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited in Chapters 7 and 8. Approximately 69 articles, 41 proceedings, and 31 reports were published, and 151 oral presentations were given during this reporting period. Some 308,981 determinations were performed

Superheavy Elements Challenge Experimental and Theoretical Chemistry

CERN Document Server

Zvára, I

2003-01-01

When reflecting on the story of superheavy elements, the an experimenter, acknowledges the role, which the predictions of nuclear and chemical theories have played in ongoing studies. Today, the problems of major interest for experimental chemistry are the studies of elements 112 and 114 including their chemical identification. Advanced quantum chemistry calculations of atoms and molecules would be of much help. First experiments with element 112 evidence that the metal is much more volatile and inert than mercury.

Positronium chemistry

CERN Document Server

Green, James

1964-01-01

Positronium Chemistry focuses on the methodologies, reactions, processes, and transformations involved in positronium chemistry. The publication first offers information on positrons and positronium and experimental methods, including mesonic atoms, angular correlation measurements, annihilation spectra, and statistical errors in delayed coincidence measurements. The text then ponders on positrons in gases and solids. The manuscript takes a look at the theoretical chemistry of positronium and positronium chemistry in gases. Topics include quenching, annihilation spectrum, delayed coincidence

Primo Levi and the Periodic Table: Teaching Chemistry Using A Literary Text (Excerpt)

Science.gov (United States)

Osorio, Viktoria Klara Lakatos; Tiedemann, Peter Wilhelm; Porto, Paulo Alves

2007-01-01

The excerpts from The Periodic Table book written by Primo Levi is discussed related to chemical concepts. The use of a literary text as a starting point of discussions of chemical concepts has allowed the integration of various topics covered in separate courses of the undergraduate program in chemistry.

XI International conference Problems of solvation and complex formation in solutions, and VI Conference of young scientists Theoretical and experimental chemistry of liquid-phase systems (Krestovsky readings). Summary of reports

International Nuclear Information System (INIS)

2011-01-01

The collection contains materials of plenary, sectional and poster sessions, presented at the XI International conference Problems of solvation and complex formation in solutions, and VI Conference of young scientists Theoretical and experimental chemistry of liquid-phase systems (Krestovsky readings). Theoretical questions and new experimental methods of chemistry of solutions, structure and dynamics of molecular and ion-molecular systems in solution and at the phase boundary; modern aspects of applied chemistry of solutions are discussed [ru

Analytical Chemistry Division annual progress report for period ending December 31, 1989

Energy Technology Data Exchange (ETDEWEB)

1990-04-01

The Analytical Chemistry Division of Oak Ridge National Laboratory (ORNL) is a large and diversified organization. As such, it serves a multitude of functions for a clientele that exists both in and outside of ORNL. These functions fall into the following general categories: Analytical Research, Development and Implementation; Programmatic Research, Development, and Utilization; and Technical Support. The Analytical Chemistry Division is organized into four major sections, each which may carry out any of the three types of work mentioned above. Chapters 1 through 4 of this report highlight progress within the four sections during the period January 1 to December 31, 1989. A brief discussion of the division's role in an especially important environmental program is given in Chapter 5. Information about quality assurance, safety, and training programs is presented in Chapter 6, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited in Chapters 7 and 8. Approximately 69 articles, 41 proceedings, and 31 reports were published, and 151 oral presentations were given during this reporting period. Some 308,981 determinations were performed.

Magnetical and optical properties of nanodiamonds can be tuned by particles surface chemistry: theoretical and experimental study

Czech Academy of Sciences Publication Activity Database

Kratochvílová, Irena; Šebera, Jakub; Ashcheulov, Petr; Golan, Martin; Ledvina, Miroslav; Mičová, Júlia; Mravec, F.; Kovalenko, A.; Zverev, D.; Yavkin, B.; Orlinskii, S.; Záliš, Stanislav; Fišerová, Anna; Richter, Jan; Šefc, L.; Turánek, J.

2014-01-01

Roč. 118, č. 43 (2014), s. 25245-25252 ISSN 1932-7447 R&D Projects: GA TA ČR TA01011165; GA ČR(CZ) GA14-10279S Institutional support: RVO:68378271 ; RVO:61388971 ; RVO:61388963 ; RVO:61388955 Keywords : nanodiamond particles * NV luminescent centers * surface functionalization * DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.772, year: 2014

Pharmacy and Chemistry in the Eighteenth Century: What Lessons for the History of Science?

Science.gov (United States)

Simon, Jonathan

2014-01-01

This essay questions the continuity of chemistry across the eighteenth century based on an analysis of its relationship to pharmacy in France. Comparing a text by Nicolas Lémery (1675) with one by Antoine Baumé (1773), the article argues for a key transformation in chemistry across this period. The elimination of the practical side of pharmacy (indications and dosages) from chemistry texts is symptomatic of a reorientation of chemistry toward more theoretical or philosophical concerns. The essay considers several possible explanations for this change in orientation, including developments within pharmacy, but in the end privileges an approach in terms of the changing publics for chemistry in eighteenth-century France.

Electron tunneling in chemistry

International Nuclear Information System (INIS)

Zamaraev, K.I.; Khajrutdinov, R.F.; Zhdanov, V.P.; Molin, Yu.N.

1985-01-01

Results of experimental and theoretical investigations are outlined systematically on electron tunnelling in chemical reactions. Mechanism of electron transport to great distances is shown to be characteristic to chemical compounds of a wide range. The function of tunnel reactions is discussed for various fields of chemistry, including radiation chemistry, electrochemistry, chemistry of solids, chemistry of surface and catalysis

Chemistry-Nuclear Chemistry Division. Progress report, October 1980-September 1981

International Nuclear Information System (INIS)

Ryan, R.R.

1982-05-01

This report describes major progress in the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory during FY 1981. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, medical radioisotopes research, element migration and fixation, nuclear waste isolation research, inorganic and structural chemistry, isotope separation, analysis and applications, the newly established Nuclear Magnetic Resonance Center, atomic and molecular collisions, molecular spectroscopy, nuclear cosmochemistry, nuclear structure and reactions, pion charge exchange, radiochemical separations, theoretical chemistry, and unclassified weapons research

Chemistry-Nuclear Chemistry Division. Progress report, October 1980-September 1981

Energy Technology Data Exchange (ETDEWEB)

Ryan, R.R. (comp.)

1982-05-01

This report describes major progress in the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory during FY 1981. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, medical radioisotopes research, element migration and fixation, nuclear waste isolation research, inorganic and structural chemistry, isotope separation, analysis and applications, the newly established Nuclear Magnetic Resonance Center, atomic and molecular collisions, molecular spectroscopy, nuclear cosmochemistry, nuclear structure and reactions, pion charge exchange, radiochemical separations, theoretical chemistry, and unclassified weapons research.

Progress report 1985-1986 Reactor Chemistry Department

International Nuclear Information System (INIS)

1987-12-01

The report of the activities performed by the Reactor Chemistry Department of the National Atomic Energy Commission, during the period 1985-1986, covers works of investigation, development and service related to the Argentine Nuclear Power Plants. The main subjects are the experimental and theoretical studies about physical chemistry and chemistry control at the moderators and heat transport system of the nuclear power plants. The more relevant topics are related to: 1: Behaviour of gases, electrolites and other additives for nuclear power plants, at high temperature and pressure; 2: Ionic exchangers of nuclear degree; 3: Electrochemistry studies connected with the constitutive materials' corrosion and with the nuclear power plants decontamination processes; 4: Behaviour of suspensions and colloids in nuclear power plants; 5: Use of new additives for chemistry control of the oxides which are in the circuits of nuclear power plants; 6: Research methods that allow to check reactor's control quality; 7: Study of the radiolytic behaviour of nuclear reactor's solutions. (M.E.L.) [es

Chemistry Division annual progress report for period ending January 31, 1986

Energy Technology Data Exchange (ETDEWEB)

1986-05-01

This report has been indexed by 11 separate chapters. The subjects covered are: coal chemistry, aqueous chemistry at high temperatures and pressures, geochemistry, materials chemistry, chemistry of transuranium elements and compounds, separations chemistry, catalysis, electron spectroscopy, nuclear waste chemistry, heuristic modeling, and special topics. (PLG)

Chemistry Division annual progress report for period ending January 31, 1986

International Nuclear Information System (INIS)

1986-05-01

This report has been indexed by 11 separate chapters. The subjects covered are: coal chemistry, aqueous chemistry at high temperatures and pressures, geochemistry, materials chemistry, chemistry of transuranium elements and compounds, separations chemistry, catalysis, electron spectroscopy, nuclear waste chemistry, heuristic modeling, and special topics

Theoretical and Computational Investigation of Periodically Focused Intense Charged-Particle Beams

Energy Technology Data Exchange (ETDEWEB)

Chen, Chiping [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Plasma Science and Fusion Center

2013-06-26

The purpose of this report is to summarize results of theoretical and computational investigations of periodically focused intense charged-particle beams in parameter regimes relevant to the development of advanced high-brightness, high-power accelerators for high-energy physics research. The breakthroughs and highlights in our research in the period from April 1, 2010 to March 30, 2013 were: a) Theory and simulation of adiabatic thermal Child-Langmuir flow; b) Particle-in-cell simulations of adiabatic thermal beams in periodic solenoidal focusing field; c)Dynamics of charged particles in an adiabatic thermal beam equilibrium in a periodic solenoidal focusing field; d) Training of undergraduate researchers and graduate student in accelerator and beam physics. A brief introduction and summary is presented. Detailed descriptions of research results are provided in an appendix of publications at the end of the report.

Molecular Dynamics with Helical Periodic Boundary Conditions

Czech Academy of Sciences Publication Activity Database

Kessler, Jiří; Bouř, Petr

2014-01-01

Roč. 35, č. 21 (2014), s. 1552-1559 ISSN 0192-8651 R&D Projects: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Grant - others:GA AV ČR(CZ) M200551205; GA MŠk(CZ) LM2010005 Institutional support: RVO:61388963 Keywords : periodic boundary conditions * helical symmetry * molecular dynamics * protein structure * amyloid fibrils Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.589, year: 2014

Chemistry Division: Annual progress report for period ending March 31, 1987

International Nuclear Information System (INIS)

1987-08-01

This report is divided into the following sections: coal chemistry; aqueous chemistry at high temperatures and pressures; geochemistry of crustal processes to high temperatures and pressures; chemistry of advanced inorganic materials; structure and dynamics of advanced polymeric materials; chemistry of transuranium elements and compounds; separations chemistry; reactions and catalysis in molten salts; surface science related to heterogeneous catalysis; electron spectroscopy; chemistry related to nuclear waste disposal; computational modeling of security document printing; and special topics

Chemistry Division. Quarterly progress report for period ending June 30, 1949

Energy Technology Data Exchange (ETDEWEB)

1949-09-14

Progress reports are presented for the following tasks: (1) nuclear and chemical properties of heavy elements (solution chemistry, phase rule studies); (2) nuclear and chemical properties of elements in the fission product region; (3) general nuclear chemistry; (4) radio-organic chemistry; (5) chemistry of separations processes; (6) physical chemistry and chemical physics; (7) radiation chemistry; (8) physical measurements and instrumentation; and (9) analytical chemistry. The program of the chemistry division is divided into two efforts of approximately equal weight with respect to number of personnel, chemical research, and analytical service for the Laboratory. The various research problems fall into the following classifications: (1) chemical separation processes for isolation and recovery of fissionable material, production of radioisotopes, and military applications; (2) reactor development; and (3) fundamental research.

Titanocene sulfide chemistry

Czech Academy of Sciences Publication Activity Database

Horáček, Michal

2016-01-01

Roč. 314, MAY 2016 (2016), s. 83-102 ISSN 0010-8545 R&D Projects: GA ČR(CZ) GAP207/12/2368 Institutional support: RVO:61388955 Keywords : titanocene sulfide chemistry * photolysis * titanocene hydrosulfides Ti-(SH)n Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 13.324, year: 2016

Chemistry Division: Annual progress report for period ending March 31, 1987

Energy Technology Data Exchange (ETDEWEB)

1987-08-01

This report is divided into the following sections: coal chemistry; aqueous chemistry at high temperatures and pressures; geochemistry of crustal processes to high temperatures and pressures; chemistry of advanced inorganic materials; structure and dynamics of advanced polymeric materials; chemistry of transuranium elements and compounds; separations chemistry; reactions and catalysis in molten salts; surface science related to heterogeneous catalysis; electron spectroscopy; chemistry related to nuclear waste disposal; computational modeling of security document printing; and special topics. (DLC)

Connecting Solubility, Equilibrium, and Periodicity in a Green, Inquiry Experiment for the General Chemistry Laboratory

Science.gov (United States)

Cacciatore, Kristen L.; Amado, Jose; Evans, Jason J.; Sevian, Hannah

2008-01-01

We present a novel first-year chemistry laboratory experiment that connects solubility, equilibrium, and chemical periodicity concepts. It employs a unique format that asks students to replicate experiments described in different sample lab reports, each lacking some essential information, rather than follow a scripted procedure. This structure is…

THEORETICAL CEPHEID PERIOD-LUMINOSITY AND PERIOD-COLOR RELATIONS IN SPITZER IRAC BANDS

International Nuclear Information System (INIS)

Ngeow, Chow-Choong; Marconi, Marcella; Musella, Ilaria; Cignoni, Michele; Kanbur, Shashsi M.

2012-01-01

In this paper, the synthetic period-luminosity (P-L) relations in Spitzer's IRAC bands, based on a series of theoretical pulsation models with varying metal and helium abundance, were investigated. Selected sets of these synthetic P-L relations were compared to the empirical IRAC band P-L relations recently determined from Galactic and Magellanic Clouds Cepheids. For the Galactic case, synthetic P-L relations from model sets with (Y = 0.26, Z = 0.01), (Y = 0.26, Z = 0.02), and (Y = 0.28, Z = 0.02) agree with the empirical Galactic P-L relations derived from the Hubble Space Telescope parallaxes. For Magellanic Cloud Cepheids, the synthetic P-L relations from model sets with (Y = 0.25, Z = 0.008) agree with both of the empirical Large Magellanic Cloud (LMC) and Small Magellanic Cloud P-L relations. Analysis of the synthetic P-L relations from all model sets suggested that the IRAC band P-L relations may not be independent of metallicity, as the P-L slopes and intercepts could be affected by the metallicity and/or helium abundance. We also derive the synthetic period-color (P-C) relations in the IRAC bands. Non-vanishing synthetic P-C relations were found for certain combinations of IRAC band filters and metallicity. However, the synthetic P-C relations disagreed with the [3.6]-[8.0] P-C relation recently found for the Galactic Cepheids. The synthetic [3.6]-[4.5] P-C slope from the (Y = 0.25, Z = 0.008) model set, on the other hand, is in excellent agreement to the empirical LMC P-C counterpart, if a period range 1.0 < log (P) < 1.8 is adopted.

Chemistry in South Africa - yesterday, today and tomorrow

International Nuclear Information System (INIS)

1987-01-01

The jubilee convention of the South African Chemical Institute covered the development of chemistry in South Africa. Specialists in the field of chemistry covered topics with reference to organic chemistry, extraction metallurgy, analytical chemistry, mass spectroscopy, instrumentation, theoretical chemistry, physical chemistry, chromatography, industrial chemistry and solid state chemistry

Intermediate-energy nuclear chemistry workshop

International Nuclear Information System (INIS)

Butler, G.W.; Giesler, G.C.; Liu, L.C.; Dropesky, B.J.; Knight, J.D.; Lucero, F.; Orth, C.J.

1981-05-01

This report contains the proceedings of the LAMPF Intermediate-Energy Nuclear Chemistry Workshop held in Los Alamos, New Mexico, June 23-27, 1980. The first two days of the Workshop were devoted to invited review talks highlighting current experimental and theoretical research activities in intermediate-energy nuclear chemistry and physics. Working panels representing major topic areas carried out indepth appraisals of present research and formulated recommendations for future research directions. The major topic areas were Pion-Nucleus Reactions, Nucleon-Nucleus Reactions and Nuclei Far from Stability, Mesonic Atoms, Exotic Interactions, New Theoretical Approaches, and New Experimental Techniques and New Nuclear Chemistry Facilities

Intermediate-energy nuclear chemistry workshop

Energy Technology Data Exchange (ETDEWEB)

Butler, G.W.; Giesler, G.C.; Liu, L.C.; Dropesky, B.J.; Knight, J.D.; Lucero, F.; Orth, C.J.

1981-05-01

This report contains the proceedings of the LAMPF Intermediate-Energy Nuclear Chemistry Workshop held in Los Alamos, New Mexico, June 23-27, 1980. The first two days of the Workshop were devoted to invited review talks highlighting current experimental and theoretical research activities in intermediate-energy nuclear chemistry and physics. Working panels representing major topic areas carried out indepth appraisals of present research and formulated recommendations for future research directions. The major topic areas were Pion-Nucleus Reactions, Nucleon-Nucleus Reactions and Nuclei Far from Stability, Mesonic Atoms, Exotic Interactions, New Theoretical Approaches, and New Experimental Techniques and New Nuclear Chemistry Facilities.

Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study

Czech Academy of Sciences Publication Activity Database

Bludský, Ota; Šilhan, Martin; Nachtigall, Petr; Bucko, T.; Benco, L.; Hafner, J.

2005-01-01

Roč. 109, - (2005), s. 9631-9638 ISSN 1089-5647 R&D Projects: GA MŠk(CZ) LC512 Grant - others:Austrian Science Funds(AT) Pl 7020 Institutional research plan: CEZ:AV0Z4055905 Keywords : Cu-exchanged zeolites * carbon-monoxide Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.679, year: 2003

The Brazilian medicinal chemistry from 1998 to 2008 in the Journal of Medicinal Chemistry, Bioorganic and Medicinal Chemistry, Bioorganic and Medicinal Chemistry Letters and European Journal of Medicinal Chemistry [A química medicinal brasileira de 1998 a 2008 nos periódicos Journal of Medicinal Chemistry, Bioorganic and Medicinal Chemistry, Bioorganic and Medicinal Chemistry Letters e European Journal of Medicinal Chemistry

OpenAIRE

Bárbara Vasconcellos da Silva; Renato Saldanha Bastos; Angelo da Cunha Pinto

2009-01-01

In this article we present the Brazilian publications, the research groups involved, the contributions per states and the main diseases studied from 1998 to 2008 in the following periodicals: Journal of Medicinal Chemistry, Bioorganic and Medicinal Chemistry, Bioorganic and Medicinal Chemistry Letters and European Journal of Medicinal Chemistry.

THEORETICAL CEPHEID PERIOD-LUMINOSITY AND PERIOD-COLOR RELATIONS IN SPITZER IRAC BANDS

Energy Technology Data Exchange (ETDEWEB)

Ngeow, Chow-Choong [Graduate Institute of Astronomy, National Central University, Jhongli City 32001, Taiwan (China); Marconi, Marcella; Musella, Ilaria [Osservatorio Astronomico di Capodimonte, Via Moiariello 16, 80131 Napoli (Italy); Cignoni, Michele [Department of Astronomy, Bologna University, via Ranzani 1, 40127 Bologna (Italy); Kanbur, Shashsi M. [Department of Physics, State University of New York at Oswego, Oswego, NY 13126 (United States)

2012-02-01

In this paper, the synthetic period-luminosity (P-L) relations in Spitzer's IRAC bands, based on a series of theoretical pulsation models with varying metal and helium abundance, were investigated. Selected sets of these synthetic P-L relations were compared to the empirical IRAC band P-L relations recently determined from Galactic and Magellanic Clouds Cepheids. For the Galactic case, synthetic P-L relations from model sets with (Y = 0.26, Z = 0.01), (Y = 0.26, Z = 0.02), and (Y = 0.28, Z = 0.02) agree with the empirical Galactic P-L relations derived from the Hubble Space Telescope parallaxes. For Magellanic Cloud Cepheids, the synthetic P-L relations from model sets with (Y = 0.25, Z = 0.008) agree with both of the empirical Large Magellanic Cloud (LMC) and Small Magellanic Cloud P-L relations. Analysis of the synthetic P-L relations from all model sets suggested that the IRAC band P-L relations may not be independent of metallicity, as the P-L slopes and intercepts could be affected by the metallicity and/or helium abundance. We also derive the synthetic period-color (P-C) relations in the IRAC bands. Non-vanishing synthetic P-C relations were found for certain combinations of IRAC band filters and metallicity. However, the synthetic P-C relations disagreed with the [3.6]-[8.0] P-C relation recently found for the Galactic Cepheids. The synthetic [3.6]-[4.5] P-C slope from the (Y = 0.25, Z = 0.008) model set, on the other hand, is in excellent agreement to the empirical LMC P-C counterpart, if a period range 1.0 < log (P) < 1.8 is adopted.

Theoretical Approaches to Lignin Chemistry

OpenAIRE

Shevchenko, Sergey M.

1994-01-01

A critical review is presented of the applications of theoretical methods to the studies of the structure and chemical reactivity of lignin, including simulation of macromolecular properties, conformational calculations, quantum chemical analyses of electronic structure, spectra and chemical reactivity. Modern concepts of spatial organization and chemical reactivity of lignins are discussed.

Chemistry Division annual progress report for period ending April 30, 1993

Energy Technology Data Exchange (ETDEWEB)

Poutsma, M.L.; Ferris, L.M.; Mesmer, R.E.

1993-08-01

The Chemistry Division conducts basic and applied chemical research on projects important to DOE`s missions in sciences, energy technologies, advanced materials, and waste management/environmental restoration; it also conducts complementary research for other sponsors. The research are arranged according to: coal chemistry, aqueous chemistry at high temperatures and pressures, geochemistry, chemistry of advanced inorganic materials, structure and dynamics of advanced polymeric materials, chemistry of transuranium elements and compounds, chemical and structural principles in solvent extraction, surface science related to heterogeneous catalysis, photolytic transformations of hazardous organics, DNA sequencing and mapping, and special topics.

Analytical Chemistry Division annual progress report for period ending December 31, 1992

Energy Technology Data Exchange (ETDEWEB)

Shults, W.D.

1993-04-01

This report is divided into: Analytical spectroscopy (optical spectroscopy, organic mass spectrometry, inorganic mass spectrometry, secondary ion mass spectrometry), inorganic and radiochemistry (transuranium and activation analysis, low-level radiochemical analysis, inorganic analysis, radioactive materials analysis, special projects), organic chemistry (organic spectroscopy, separations and synthesis, special projects, organic analysis, ORNL/UT research program), operations (quality assurance/quality control, environmental protection, safety, analytical improvement, training, radiation control), education programs, supplementary activities, and presentation of research results. Tables are included for articles reviewed or refereed for periodicals, analytical service work, division manpower and financial summary, and organization chart; a glossary is also included.

Supercomputer requirements for theoretical chemistry

International Nuclear Information System (INIS)

Walker, R.B.; Hay, P.J.; Galbraith, H.W.

1980-01-01

Many problems important to the theoretical chemist would, if implemented in their full complexity, strain the capabilities of today's most powerful computers. Several such problems are now being implemented on the CRAY-1 computer at Los Alamos. Examples of these problems are taken from the fields of molecular electronic structure calculations, quantum reactive scattering calculations, and quantum optics. 12 figures

Chemistry of the elements

International Nuclear Information System (INIS)

Greenwood, N.N.; Earnshaw, A.

1984-01-01

This textbook presents an account of the chemistry of the elements for both undergraduate and postgraduate students. It covers not only the 'inorganic' chemistry of the elements, but also analytical, theoretical, industrial, organometallic;, bio-inorganic and other areas of chemistry which apply. The following elements of special nuclear interest are included: Rb, Cs, Fr, Sr, Ba, Ra, Po, At, Rn, Sc, Y, Zr, Hf, V, Nb, Ta, Mo, Tc, Ru, the Lanthanide Elements, the Actinide Elements. (U.K.)

Analytical Chemistry Division. Annual progress report for period ending December 31, 1981

International Nuclear Information System (INIS)

Lyon, W.S.

1982-04-01

The functions of the Analytical Chemistry Division fall into three general categories: (1) analytical research, development, and implementation; (2) programmatic research, development and utilization; (3) technical support. The Division is organized into five major sections each of which may carry out any type of work falling into the thre categories mentioned above. Chapters 1 through 5 of this report highlight progress within the five sections which are: analytical methodology; mass and emission spectrometry; analytical technical support; bio/organic analysis section; and nuclear and radiochemical analysis. A short summary introduces each chapter to indicate work scope. Information about quality assurance and safety programs is presented in Chapter 6, along with a tabulation of analyses rendered. Chapter 7 covers supplementary activities. Chapter 8 is on presentation of research results (publications, articles reviewed or referred for periodicals). Approximately 56 articles, 31 proceedings publications and 33 reports have been published, and 119 oral presentations given during this reporting period

Analytical Chemistry Division. Annual progress report for period ending December 31, 1981

Energy Technology Data Exchange (ETDEWEB)

Lyon, W. S. [ed.

1982-04-01

The functions of the Analytical Chemistry Division fall into three general categories: (1) analytical research, development, and implementation; (2) programmatic research, development and utilization; (3) technical support. The Division is organized into five major sections each of which may carry out any type of work falling into the thre categories mentioned above. Chapters 1 through 5 of this report highlight progress within the five sections which are: analytical methodology; mass and emission spectrometry; analytical technical support; bio/organic analysis section; and nuclear and radiochemical analysis. A short summary introduces each chapter to indicate work scope. Information about quality assurance and safety programs is presented in Chapter 6, along with a tabulation of analyses rendered. Chapter 7 covers supplementary activities. Chapter 8 is on presentation of research results (publications, articles reviewed or referred for periodicals). Approximately 56 articles, 31 proceedings publications and 33 reports have been published, and 119 oral presentations given during this reporting period.

The Lens of Chemistry

Science.gov (United States)

Thalos, Mariam

2013-01-01

Chemistry possesses a distinctive theoretical lens--a distinctive set of theoretical concerns regarding the dynamics and transformations of a perplexing variety of organic and nonorganic substances--to which it must be faithful. Even if it is true that chemical facts bear a special (reductive) relationship to physical facts, nonetheless it will…

Experiments in physical chemistry

CERN Document Server

Wilson, J M; Denaro, A R

1968-01-01

Experiments in Physical Chemistry, Second Edition provides a compilation of experiments concerning physical chemistry. This book illustrates the link between the theory and practice of physical chemistry. Organized into three parts, this edition begins with an overview of those experiments that generally have a simple theoretical background. Part II contains experiments that are associated with more advanced theory or more developed techniques, or which require a greater degree of experimental skill. Part III consists of experiments that are in the nature of investigations wherein these invest

Physical organic chemistry in the making

NARCIS (Netherlands)

Engberts, J.B.F.N.

The discipline of physical organic chemistry will continue to occupy a central position in chemistry. The rapid increase in instrumentation and important theoretical developments allow the investigation of many problems of great complexity and challenge. In the next century the leading theme will

Analytical Chemistry Division annual progress report for period ending December 31, 1982

International Nuclear Information System (INIS)

Lyon, W.S.

1983-05-01

The Analytical Chemistry Dvision of Oak Ridge National laboratory (ORNL) serves a multitude of functions for a clientele that exists both in and outside ORNL. These functions fall into the following general categories: (1) analytical research, development, and implementation; (2) programmatic research, development, and utilization; and (3) technical support. The Division is organized into five major sections, each of which may carry out any type of work falling in the three categories mentioned above. Chapters 1 through 5 of this report highlight progress within the five sections (analytical methodology, mass and emission spectrometry, radioactive materials, bio/organic analysis, and general and environmental analysis) during the period January 1, 1982 to December 31, 1982. A short summary introduces each chapter to indicate work scope. Information about quality assurance and safety programs is presented in Chapter 6, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited in Chapters 7 and 8. Approximately 61 articles, 32 proceedings publications and 37 reports have been published, and 107 oral presentations were given during this reporting period

Evaluation of Existing and New Periodic Tables of the Elements for the Chemistry Education of Blind Students

Science.gov (United States)

Fantin, Dennis; Sutton, Marc; Daumann, Lena J.; Fischer, Kael F.

2016-01-01

As a symbol of the power and majesty of science, the periodic table has inspired many scientists-to-be to investigate the deep secrets of nature through the study of chemistry. In the spirit of inclusion, blind students too deserve and need to have their curiosity about the inner workings of nature stimulated through greater exposure to this…

MAP3S Precipitation Chemistry Network: second periodic summary report, July 1977--June 1978

Energy Technology Data Exchange (ETDEWEB)

1979-01-01

The MAP3S Precipitation Chemistry Network consists of eight sites located in the northeastern United States. Precipitation event samples are collected by cooperating site operators, using specially developed sampling equipment. The concentration data collected over the period July 1, 1977 to July 1, 1978, are listed as a summary of the data reported monthly throughout the year. Samples were chemically analyzed at a central laboratory for 13 pollutant species - pH, conductivity, SO/sub 2/, SO/sub 4//sup =/, NH/sub 4//sup +/, NO/sub 2//sup -/, NO/sub 3//sup -/, Cl/sup -/, PO/sub 4//sup 3 -/, Na/sup +/, K/sup +/, Ca/sup + +/, and Mg/sup + +/ - using ion chromatography, automated wet chemistry, atomic absorption spectrophotometry, and electrode techniques. Second-year developments included: the installation of refrigeration equipment in all Battelle collectors; the initiation of an externally administered quality control program; and use of ion chromatography for cation as well as anion species. Supplementary research efforts included a special collector comparison study at the Pennsylvania State site and further analysis of sulfite versus sulfate deposition.

From helical to planar chirality by on-surface chemistry

Czech Academy of Sciences Publication Activity Database

Stetsovych, Oleksandr; Švec, Martin; Vacek, Jaroslav; Vacek Chocholoušová, Jana; Jančařík, Andrej; Rybáček, Jiří; Kośmider, K.; Stará, Irena G.; Jelínek, Pavel; Starý, Ivo

2017-01-01

Roč. 9, č. 3 (2017), s. 213-218 ISSN 1755-4330 R&D Projects: GA ČR(CZ) GC14-16963J; GA ČR(CZ) GA14-29667S Institutional support: RVO:68378271 ; RVO:61388963 Keywords : chirality * AFM * STM * helicene * on surface chemistry * DFT Subject RIV: CF - Physical ; Theoretical Chemistry; CC - Organic Chemistry (UOCHB-X) OBOR OECD: Physical chemistry; Organic chemistry (UOCHB-X) Impact factor: 25.870, year: 2016

The latest general chemistry

International Nuclear Information System (INIS)

Ryu, Geun Bae; Choi, Se Yeong; Kim, Chin Yeong; Yoon, Gil Jung; Lee, Eun Seok; Seo, Moon Gyu

1995-02-01

This book deals with the latest general chemistry, which is comprised of twenty-three chapters, the contents of this book are introduction, theory of atoms and molecule, chemical formula and a chemical reaction formula, structure of atoms, nature of atoms and the periodic table, structure of molecule and spectrum, gas, solution, solid, chemical combination, chemical reaction speed, chemical equilibrium, thermal chemistry, oxidation-reduction, electrochemistry, acid-base, complex, aquatic chemistry, air chemistry, nuclear chemistry, metal and nonmetal, organic chemistry and biochemistry. It has exercise in the end of each chapter.

Chemical Education Research: Improving Chemistry Learning

Science.gov (United States)

Dudley Herron, J.; Nurrenbern, Susan C.

1999-10-01

Chemical education research is the systematic investigation of learning grounded in a theoretical foundation that focuses on understanding and improving learning of chemistry. This article reviews many activities, changes, and accomplishments that have taken place in this area of scholarly activity despite its relatively recent emergence as a research area. The article describes how the two predominant broad perspectives of learning, behaviorism and constructivism, have shaped and influenced chemical education research design, analysis, and interpretation during the 1900s. Selected research studies illustrate the range of research design strategies and results that have contributed to an increased understanding of learning in chemistry. The article also provides a perspective of current and continuing challenges that researchers in this area face as they strive to bridge the gap between chemistry and education - disciplines with differing theoretical bases and research paradigms.

Analytical Chemistry Division annual progress report for period ending December 31, 1988

Energy Technology Data Exchange (ETDEWEB)

1988-05-01

The Analytical Chemistry Division of Oak Ridge National Laboratory (ORNL) is a large and diversified organization. As such, it serves a multitude of functions for a clientele that exists both in and outside of ORNL. These functions fall into the following general categories: (1) Analytical Research, Development, and Implementation. The division maintains a program to conceptualize, investigate, develop, assess, improve, and implement advanced technology for chemical and physicochemical measurements. Emphasis is on problems and needs identified with ORNL and Department of Energy (DOE) programs; however, attention is also given to advancing the analytical sciences themselves. (2) Programmatic Research, Development, and Utilization. The division carries out a wide variety of chemical work that typically involves analytical research and/or development plus the utilization of analytical capabilities to expedite programmatic interests. (3) Technical Support. The division performs chemical and physicochemical analyses of virtually all types. The Analytical Chemistry Division is organized into four major sections, each of which may carry out any of the three types of work mentioned above. Chapters 1 through 4 of this report highlight progress within the four sections during the period January 1 to December 31, 1988. A brief discussion of the division's role in an especially important environmental program is given in Chapter 5. Information about quality assurance, safety, and training programs is presented in Chapter 6, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited in Chapters 7 and 8.

Analytical Chemistry Division annual progress report for period ending December 31, 1988

International Nuclear Information System (INIS)

1988-05-01

The Analytical Chemistry Division of Oak Ridge National Laboratory (ORNL) is a large and diversified organization. As such, it serves a multitude of functions for a clientele that exists both in and outside of ORNL. These functions fall into the following general categories: (1) Analytical Research, Development, and Implementation. The division maintains a program to conceptualize, investigate, develop, assess, improve, and implement advanced technology for chemical and physicochemical measurements. Emphasis is on problems and needs identified with ORNL and Department of Energy (DOE) programs; however, attention is also given to advancing the analytical sciences themselves. (2) Programmatic Research, Development, and Utilization. The division carries out a wide variety of chemical work that typically involves analytical research and/or development plus the utilization of analytical capabilities to expedite programmatic interests. (3) Technical Support. The division performs chemical and physicochemical analyses of virtually all types. The Analytical Chemistry Division is organized into four major sections, each of which may carry out any of the three types of work mentioned above. Chapters 1 through 4 of this report highlight progress within the four sections during the period January 1 to December 31, 1988. A brief discussion of the division's role in an especially important environmental program is given in Chapter 5. Information about quality assurance, safety, and training programs is presented in Chapter 6, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited in Chapters 7 and 8

Periodic density functional and FTIR spectroscopic studies on CO adsorption on the zeolite Na-FER

Czech Academy of Sciences Publication Activity Database

Nachtigall, Petr; Rodríguez Delgado, M.; Frolich, K.; Bulánek, R.; Turnes Palomino, G.; López Bauca, C.; Otero Areán, C.

2007-01-01

Roč. 106, 1/3 (2007), s. 162-173 ISSN 1387-1811 R&D Projects: GA MŠk LC512; GA AV ČR KJB4040402 Grant - others:UIB(ES) MAT2005-05350 Institutional research plan: CEZ:AV0Z40550506 Keywords : CO adsorption * dual cation site * Na- FER * periodic DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.210, year: 2007

Recent development in computational actinide chemistry

International Nuclear Information System (INIS)

Li Jun

2008-01-01

Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and physical properties of actinide compounds and materials using first-principle theory and computational modeling. Actinide compounds are challenging to computational chemistry because of their complicated electron correlation effects and relativistic effects, including spin-orbit coupling effects. There have been significant developments in theoretical studies on actinide compounds in the past several years. The theoretical capabilities coupled with new experimental characterization techniques now offer a powerful combination for unraveling the complexities of actinide chemistry. In this talk, we will provide an overview of our own research in this field, with particular emphasis on applications of relativistic density functional and ab initio quantum chemical methods to the geometries, electronic structures, spectroscopy and excited-state properties of small actinide molecules such as CUO and UO 2 and some large actinide compounds relevant to separation and environment science. The performance of various density functional approaches and wavefunction theory-based electron correlation methods will be compared. The results of computational modeling on the vibrational, electronic, and NMR spectra of actinide compounds will be briefly discussed as well [1-4]. We will show that progress in relativistic quantum chemistry, computer hardware and computational chemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry. (authors)

Analytical Chemistry Division annual progress report: For period ending December 31, 1987

International Nuclear Information System (INIS)

1988-05-01

This report is divided into analytical spectroscopy; radioactive materials analysis; inorganic chemistry; organic chemistry; ORNL environmental programs; quality assurance, safety, and training; supplementary activities; and presentation of research results

Analytical Chemistry Division annual progress report: For period ending December 31, 1987

Energy Technology Data Exchange (ETDEWEB)

1988-05-01

This report is divided into analytical spectroscopy; radioactive materials analysis; inorganic chemistry; organic chemistry; ORNL environmental programs; quality assurance, safety, and training; supplementary activities; and presentation of research results.

Future in actinoids coordination chemistry

International Nuclear Information System (INIS)

Kitazawa, Takafumi

2006-01-01

Actinoids coordination chemistry is concerned with spent nuclear fuel reprocessing, specifically with solid-state chemistry of nuclear fuels, separation process with radioactive substances, and geological disposal of high-level radioactive substances. In the 21st century, accumulation of minor actinides, Np, Am, Cm, and others will be realized according with the present program of nuclear energy development. The present article briefly introduces general properties of actinide elements, followed by their coordination chemistry compared with rare earths coordination chemistry. Special facility needed to treat actinoids as well as their chemistry is briefly explained, together with the specific experimental apparatus such as X-ray Absorption Fine Structure (XAFS) and time-resolved laser-induced fluorescence spectrometry (TRLFS) with synchrotron radiation facilities. The effect of coordination with actinoids in the environment chemistry is important in underground disposal of high-level radioactive wastes. For theoretical analysis of the results with actinoids chemistry, relativistic calculation is needed. (S. Ohno)

Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER

Czech Academy of Sciences Publication Activity Database

Garrone, E.; Bulánek, R.; Frolich, K.; Areán, C. O.; Delgado, M. R.; Palomino, G. T.; Nachtigallová, Dana; Nachtigall, Petr

2006-01-01

Roč. 110, č. 45 (2006), s. 22542-22550 ISSN 1520-6106 R&D Projects: GA MŠk(CZ) LC512; GA ČR(CZ) GA203/06/0324 Institutional research plan: CEZ:AV0Z40550506 Keywords : vibrational dynamics * IR spectroscopy * periodic DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.115, year: 2006

Experimental and Theoretical Studies of Atmosphereic Inorganic Chlorine Chemistry

Science.gov (United States)

Sander, Stanley P.; Friedl, Randall R.

1993-01-01

Over the last five years substantial progress has been made in defining the realm of new chlorine chemistry in the polar stratosphere. Application of existing experimental techniques to potentially important chlorine-containing compounds has yielded quantitative kinetic and spectroscopic data as well as qualitative mechanistic insights into the relevant reactions.

Progress report 1983-1984 Reactor Chemistry Department

International Nuclear Information System (INIS)

1985-11-01

Description of the activity developed by the Reactor Chemistry Department of the National Atomic Energy Commission during the period 1983-1984 in its four divisions: Chemical Control; Moderator and Refrigerant Chemistry; Radiation Chemistry and Nuclear Power Plant's Service. A list of the publications made by the personnel during this period is also included. (M.E.L.) [es

Theoretical models of DNA flexibility

Czech Academy of Sciences Publication Activity Database

Dršata, Tomáš; Lankaš, Filip

2013-01-01

Roč. 3, č. 4 (2013), s. 355-363 ISSN 1759-0876 Institutional support: RVO:61388963 Keywords : molecular dynamics simulations * base pair level * indirect readout Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.041, year: 2013

Solvent effects in chemistry

CERN Document Server

Buncel, Erwin

2015-01-01

This book introduces the concepts, theory and experimental knowledge concerning solvent effects on the rate and equilibrium of chemical reactions of all kinds.  It begins with basic thermodynamics and kinetics, building on this foundation to demonstrate how a more detailed understanding of these effects may be used to aid in determination of reaction mechanisms, and to aid in planning syntheses. Consideration is given to theoretical calculations (quantum chemistry, molecular dynamics, etc.), to statistical methods (chemometrics), and to modern day concerns such as ""green"" chemistry, where ut

Transuranic Computational Chemistry.

Science.gov (United States)

Kaltsoyannis, Nikolas

2018-02-26

Recent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems. The role of the metal valence orbitals in covalent bonding is a particular focus, especially the consequences of the stabilization of the 5f orbitals as the actinide series is traversed. The fledgling chemistry of transuranic elements in the +II oxidation state is highlighted. Throughout, the symbiotic interplay of experimental and computational studies is emphasized; the extraordinary challenges of experimental transuranic chemistry afford computational chemistry a particularly valuable role at the frontier of the periodic table. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Discovering Periodicity: Hands-On, Minds-On Organization of the Periodic Table by Visualizing the Unseen

Science.gov (United States)

Selco, Jodye; Bruno, Mary; Chan, Sue

2013-01-01

Understanding how the periodic table of elements is organized and how to read information from it is fundamental for understanding chemistry. Introductory chemistry courses usually include discussions detailing what elemental information can be determined by virtue of its position on the periodic table. Although many people have been exposed to…

Modern trends in theoretical radiation chemistry development

International Nuclear Information System (INIS)

Kaplan, I.G.

1983-01-01

Most important trends in the development of radiation chemitry theory are considered. Wide use of electronic computers for modeling different stages of radiolysis in conjUnction with advanced precision experimental methods (picosecond pulse radiolysis, acceptor additions method, magnetic method of detecting interstitial active particles) is noted. Information obtained in photochemistry and molecular spectroscopy, including laser photolysis, is in common use in developing the theory. It is noted that data on the processes occurring within less than 10 -12 s time can be obtained now only on the base of theoretical representations about the mechanism of ionizing irradiation interaction with molecular medium. Therefore, special attention in the review is paid to investigation of primary radiolysis processes. Besides investigation of primary medium excitation processes theoretical investigations into the ways of energy degradation, knocked out electrons and their further state are continued. It is noted that a considerable number of papers deal with the nature and behaviour of radiation-induced excess electrons in non-polar solutions and solid matrices. Works on application of diffusion kinetics in radiolysis have been developed in recent years

Electron-triggered chemistry in HNO3/H2O complexes

Czech Academy of Sciences Publication Activity Database

Lengyel, Jozef; Ončák, M.; Fedor, Juraj; Kočišek, Jaroslav; Pysanenko, Andriy; Beyer, M. K.; Fárník, Michal

2017-01-01

Roč. 19, č. 19 (2017), s. 11753-11758 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GA15-12386S Institutional support: RVO:61388955 Keywords : electron-triggered chemistry * acid-water clusters * gas-phase reactions Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.123, year: 2016

Analytical Chemistry Division annual progress report for period ending December 31, 1990

Energy Technology Data Exchange (ETDEWEB)

1991-04-01

The Analytical Chemistry Division has programs in inorganic mass spectrometry, optical spectroscopy, organic mass spectrometry, and secondary ion mass spectrometry. It maintains a transuranium analytical laboratory and an environmental analytical laboratory. It carries out chemical and physical analysis in the fields of inorganic chemistry, organic spectroscopy, separations and synthesis. (WET)

Physical Chemistry Chemical Kinetics and Reaction Mechanism

CERN Document Server

Trimm, Harold H

2011-01-01

Physical chemistry covers diverse topics, from biochemistry to materials properties to the development of quantum computers. Physical chemistry applies physics and math to problems that interest chemists, biologists, and engineers. Physical chemists use theoretical constructs and mathematical computations to understand chemical properties and describe the behavior of molecular and condensed matter. Their work involves manipulations of data as well as materials. Physical chemistry entails extensive work with sophisticated instrumentation and equipment as well as state-of-the-art computers. This

Electron-triggered chemistry in HNO3/H2O complexes

Czech Academy of Sciences Publication Activity Database

Lengyel, Jozef; Ončák, M.; Fedor, Juraj; Kočišek, Jaroslav; Pysanenko, Andriy; Beyer, M. K.; Fárník, Michal

2017-01-01

Roč. 19, č. 19 (2017), s. 11753-11758 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GA15-12386S Institutional support: RVO:61388955 Keywords : electron-triggered chemistry * acid-water clusters * gas-phase reaction s Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.123, year: 2016

From Periodic Properties to a Periodic Table Arrangement

Science.gov (United States)

Besalú, Emili

2013-01-01

A periodic table is constructed from the consideration of periodic properties and the application of the principal components analysis technique. This procedure is useful for objects classification and data reduction and has been used in the field of chemistry for many applications, such as lanthanides, molecules, or conformers classification.…

Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

Science.gov (United States)

Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

2017-10-01

A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

Physical-chemical processes of astrophysical interest: nitrogen chemistry

International Nuclear Information System (INIS)

Loison, Jean-Christophe; Hickson, Kevin; Hily-Blant, Pierre; Faure, Alexandre; Vuitton, Veronique; Bacmann, A.; Maret, Sebastien; Legal, Romane; Rist, Claire; Roncero, Octavio; Larregaray, Pascal; Hochlaf, Majdi; Senent, M. L.; Capron, Michael; Biennier, Ludovic; Carles, Sophie; Bourgalais, Jeremy; Le Picard, Sebastien; Cordier, Daniel; Guillemin, Jean-Claude; Trolez, Yann; Bertin, M.; Poderoso, H.A.M.; Michaut, X.; Jeseck, P.; Philippe, L.; Fillion, J.H.; Fayolle, E.C.; Linnartz, H.; Romanzin, C.; Oeberg, K.I.; Roueff, Evelyne; Pagani, Laurent; Padovani, Marco; Wakelam, Veronique; Honvault, Beatrice; Zvereva-Loete, Natalia; Ouk, Chanda-Malis; Scribano, Yohann; Hartmann, J.M.; Pineau des Forets, Guillaume; Hernandez, Mario; Lique, Francois; Kalugina, Yulia N.; Stoecklin, T.; Hochlaf, M.; Crespos, C.; Larregaray, P.; Martin-Gondre, L.; Petuya, R.; Quintas Sanchez, E.L.; Zanchet, Alexandre; Rodriguez-Lazcano, Yamilet; Mate, Belen

2013-06-01

This document contains the programme and abstracts of contributions to a workshop on nitrogen chemistry within an astrophysical perspective. These contributions have been presented in sessions: Introduction (opening lecture, experimental approaches to molecular astrophysics, theoretical approaches to astrophysics, observations in molecular astrophysics), Physical-chemical theory of the gas phase (time-dependent approach in elementary activity, statistic approach in elementary activity in the case of the N+H_2 reaction, potential energy surfaces for inelastic and reactive collisions, collision rate for N_2H"+, ortho/para selection rules in the chemistry of nitrogen hydrides, cyanides/iso-cyanides excitation in the ISM, CN excitation, radiative association with N_2H as new interstellar anion, ro-vibratory excitation of HCN) Laboratory astrophysics (measurement of reaction products in the CRESUSOL project, reactivity of the CN- anion, N_2 photo-desorption in ices, CRESU study of nitrogen chemistry, chemistry of nitrogen complex molecules), Observations and chemistry of astrophysical media (the problem of interstellar nitrogen fractioning, abundance of N_2 in proto-stellar cores, HNC in Titan atmosphere and nitrogen-related mechanisms in hot Jupiters, HCN and HNC in dark clouds or how theoretical modelling helps in interpreting observations, nitrogen chemistry in cold clouds, deuteration of nitrogen hydrides, nitrogen in interstellar ices, biochemical molecules on Titan, coupling between excitation and chemistry, radiative transfer of nitrogen hydrides, ortho/para chemistry of nitrogen hydrides), Physical-chemical theory of gas-grain interactions (nitrogen reactivity on surfaces, IR spectra of ices of NH_3 and NH_3/N_2 mixtures)

Chemistry

International Nuclear Information System (INIS)

Ferris, L.M.

1975-01-01

The chemical research and development efforts related to the design and ultimate operation of molten-salt breeder reactor systems are concentrated on fuel- and coolant-salt chemistry, including the development of analytical methods for use in these systems. The chemistry of tellurium in fuel salt is being studied to help elucidate the role of this element in the intergranular cracking of Hastelloy N. Studies were continued of the effect of oxygen-containing species on the equilibrium between dissolved UF 3 and dissolved UF 4 , and, in some cases, between the dissolved uranium fluorides and graphite, and the UC 2 . Several aspects of coolant-salt chemistry are under investigation. Hydroxy and oxy compounds that could be formed in molten NaBF 4 are being synthesized and characterized. Studies of the chemistry of chromium (III) compounds in fluoroborate melts were continued as part of a systematic investigation of the corrosion of structural alloys by coolant salt. An in-line voltammetric method for determining U 4+ /U 3+ ratios in fuel salt was tested in a forced-convection loop over a six-month period. (LK)

Analytical Chemistry Division annual progress report for period ending December 31, 1985

International Nuclear Information System (INIS)

Shultz, W.D.

1986-05-01

Progress reports are presented for the four major sections of the division: analytical spectroscopy, radioactive materials laboratories, inorganic chemistry, and organic chemistry. A brief discussion of the division's role in the Laboratory's Environmental Restoration and Facilities Upgrade is given. Information about quality assurance and safety programs is presented, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited

Electron-induced chemistry in microhydrated sulfuric acid clusters

Czech Academy of Sciences Publication Activity Database

Lengyel, Jozef; Pysanenko, Andriy; Fárník, Michal

2017-01-01

Roč. 17, č. 22 (2017), s. 14171-14180 ISSN 1680-7324 R&D Projects: GA ČR(CZ) GA17-04068S Grant - others:Austrian Science Fund (FWF)(AT) M1983-N34 Institutional support: RVO:61388955 Keywords : induced aerosol formation * particle formation * atmospheric implication Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry

Analytical Chemistry Division annual progress report for period ending December 31, 1985

Energy Technology Data Exchange (ETDEWEB)

Shultz, W.D.

1986-05-01

Progress reports are presented for the four major sections of the division: analytical spectroscopy, radioactive materials laboratories, inorganic chemistry, and organic chemistry. A brief discussion of the division's role in the Laboratory's Environmental Restoration and Facilities Upgrade is given. Information about quality assurance and safety programs is presented, along with a tabulation of analyses rendered. Publications, oral presentations, professional activities, educational programs, and seminars are cited.

Theoretical Studies of the Electronic Structure of the Compounds of the Actinide Elements

International Nuclear Information System (INIS)

Kaltsoyannis, Nikolas; Hay, P.J.; Li, Jun; Blaudeau, Jean-Philippe; Bursten, Bruce E.

2006-01-01

In this chapter, we will present an overview of the theoretical and computational developments that have increased our understanding of the electronic structure of actinide-containing molecules and ions. The application of modern electronic structure methodologies to actinide systems remains one of the great challenges in quantum chemistry; indeed, as will be discussed below, there is no other portion of the periodic table that leads to the confluence of complexity with respect to the calculation of ground- and excited-state energies, bonding descriptions, and molecular properties. But there is also no place in the periodic table in which effective computational modeling of electronic structure can be more useful. The difficulties in creating, isolating, and handling many of the actinide elements provide an opportunity for computational chemistry to be an unusually important partner in developing the chemistry of these elements. The importance of actinide electronic structure begins with the earliest studies of uranium chemistry and predates the discovery of quantum mechanics. The fluorescence of uranyl compounds was observed as early as 1833, a presage of the development of actinometry as a tool for measuring photochemical quantum yields. Interest in nuclear fuels has stimulated tremendous interest in understanding the properties, including electronic properties, of small actinide-containing molecules and ions, especially the oxides and halides of uranium and plutonium. The synthesis of uranocene in 1968 led to the flurry of activity in the organometallic chemistry of the actinides that continues today. Actinide organometallics (or organoactinides) are nearly always molecular systems and are often volatile, which makes them amenable to an arsenal of experimental probes of molecular and electronic structure (Marks and Fischer, 1979). Theoretical and computational studies of the electronic structure of actinide systems have developed in concert with the experimental

Joint experimental--theoretical program in plasma physics of controlled fusion for the period January 1, 1975--December 31, 1975

International Nuclear Information System (INIS)

Fried, B.D.; Dawson, J.M.; Weng, A.Y.; Chen, F.F.

1975-01-01

Summaries of research work during this report period are given for the following topics: (1) theoretical studies, (2) laser-plasma studies, (3) computer simulation of plasmas, and (4) experiments on plasma properties and plasma heating. (U.S.)

What History Tells Us about the Distinct Nature of Chemistry.

Science.gov (United States)

Chang, Hasok

2017-11-01

Attention to the history of chemistry can help us recognise the characteristics of chemistry that have helped to maintain it as a separate scientific discipline with a unique identity. Three such features are highlighted in this paper. First, chemistry has maintained a distinct type of theoretical thinking, independent from that of physics even in the era of quantum chemistry. Second, chemical research has always been shaped by its ineliminable practical relevance and usefulness. Third, the lived experience of chemistry, spanning the laboratory, the classroom and everyday life, is distinctive in its multidimensional sensuousness. Furthermore, I argue that the combination of these three features makes chemistry an exemplary science.

QM/MM investigations of organic chemistry oriented questions.

Science.gov (United States)

Schmidt, Thomas C; Paasche, Alexander; Grebner, Christoph; Ansorg, Kay; Becker, Johannes; Lee, Wook; Engels, Bernd

2014-01-01

About 35 years after its first suggestion, QM/MM became the standard theoretical approach to investigate enzymatic structures and processes. The success is due to the ability of QM/MM to provide an accurate atomistic picture of enzymes and related processes. This picture can even be turned into a movie if nuclei-dynamics is taken into account to describe enzymatic processes. In the field of organic chemistry, QM/MM methods are used to a much lesser extent although almost all relevant processes happen in condensed matter or are influenced by complicated interactions between substrate and catalyst. There is less importance for theoretical organic chemistry since the influence of nonpolar solvents is rather weak and the effect of polar solvents can often be accurately described by continuum approaches. Catalytic processes (homogeneous and heterogeneous) can often be reduced to truncated model systems, which are so small that pure quantum-mechanical approaches can be employed. However, since QM/MM becomes more and more efficient due to the success in software and hardware developments, it is more and more used in theoretical organic chemistry to study effects which result from the molecular nature of the environment. It is shown by many examples discussed in this review that the influence can be tremendous, even for nonpolar reactions. The importance of environmental effects in theoretical spectroscopy was already known. Due to its benefits, QM/MM can be expected to experience ongoing growth for the next decade.In the present chapter we give an overview of QM/MM developments and their importance in theoretical organic chemistry, and review applications which give impressions of the possibilities and the importance of the relevant effects. Since there is already a bunch of excellent reviews dealing with QM/MM, we will discuss fundamental ingredients and developments of QM/MM very briefly with a focus on very recent progress. For the applications we follow a similar

Chemistry, Poetry, and Artistic Illustration: An Interdisciplinary Approach to Teaching and Promoting Chemistry

Science.gov (United States)

Furlan, Ping Y.; Kitson, Herbert; Andes, Cynthia

2007-10-01

This article describes a successful interdisciplinary collaboration among chemistry, humanities and English faculty members, who utilized poetry and artistic illustration to help students learn, appreciate, and enjoy chemistry. Students taking general chemistry classes were introduced to poetry writing and museum-type poster preparation during one class period. They were then encouraged to use their imagination and creativity to brainstorm and write chemistry poems or humors on the concepts and principles covered in the chemistry classes and artistically illustrate their original work on posters. The project, 2 3 months in length, was perceived by students as effective at helping them learn chemistry and express their understanding in a fun, personal, and creative way. The instructors found students listened to the directives because many posters were witty, clever, and eye-catching. They showed fresh use of language and revealed a good understanding of chemistry. The top posters were created by a mix of A-, B-, and C-level students. The fine art work, coupled with poetry, helped chemistry come alive on campus, providing an aesthetic presentation of materials that engaged the general viewer.

Nanocarbons Made by Soft Chemistry

Czech Academy of Sciences Publication Activity Database

Kavan, Ladislav

2002-01-01

Roč. 386, - (2002), s. 167-172 ISSN 1058-725X R&D Projects: GA ČR GA203/99/1015 Institutional research plan: CEZ:AV0Z4040901 Keywords : carbon nanotubes * fullerenes * perfluorinated hydrocarbons Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.457, year: 2002

New Carbons Made by Soft Chemistry

Czech Academy of Sciences Publication Activity Database

Kavan, Ladislav

2001-01-01

Roč. 200, Supplement (2001), s. 223-224 ISSN 0371-5345 R&D Projects: GA MŠk OC D14.10 Institutional research plan: CEZ:AV0Z4040901 Keywords : carbon * nanostructures * chemical modification Subject RIV: CF - Physical ; Theoretical Chemistry

Relativistic quantum chemistry on quantum computers

Czech Academy of Sciences Publication Activity Database

Veis, Libor; Višňák, Jakub; Fleig, T.; Knecht, S.; Saue, T.; Visscher, L.; Pittner, Jiří

2012-01-01

Roč. 85, č. 3 (2012), 030304 ISSN 1050-2947 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : simulation * algorithm * computation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.042, year: 2012

Plasma chemistry of the chinstrap penguin Pygoscelis antarctica during fasting periods: A case of poor adaptation to food deprivation?

OpenAIRE

Alonso-Álvarez, Carlos; Ferrer, Miguel; Viñuela, Javier; Amat, Juan A.

2003-01-01

The chinstrap penguin (Pygoscelis antarctica) is the smallest penguin species to be used to study the physiology of fasting. We analysed body-mass change and plasma chemistry of five non-breeding chinstraps during an experimental fasting period in the breeding season. We also analysed the same parameters in six fasting birds under natural conditions (during an incubation shift, which lasts about 10 days). Both groups presented similar patterns of change, showing a rapid increase in urea and u...

A Reconstruction of Development of the Periodic Table Based on History and Philosophy of Science and Its Implications for General Chemistry Textbooks

Science.gov (United States)

Brito, Angmary; Rodriguez, Maria A.; Niaz, Mansoor

2005-01-01

The objectives of this study are: (a) elaboration of a history and philosophy of science (HPS) framework based on a reconstruction of the development of the periodic table; (b) formulation of seven criteria based on the framework; and (c) evaluation of 57 freshman college-level general chemistry textbooks with respect to the presentation of the…

The 2016 Nobel Prize: Chemistry and Physics

Directory of Open Access Journals (Sweden)

José Maria Filardo Bassalo

2017-08-01

Full Text Available In this article, we will deal with the 2016 Nobel Prizes: Chemistry and Physics, since they are related to the same theme: nanostructures / molecular machines (conception, fabrication and topological theoretical explanation.

Experimental and theoretical investigation of benzyl-N ...

Indian Academy of Sciences (India)

Experimental and theoretical investigation of benzyl-N-pyrrolylketene, one- step procedure for preparing of new β-lactams by [2+2] cycloaddition reaction. MASOUMEH BEHZADI, KAZEM SAIDI. ∗. , MOHAMMAD REZA ISLAMI and. HOJATOLLAH KHABAZZADEH. Department of Chemistry, Shahid Bahonar University of ...

Theoretical studies of chemical reaction dynamics

Energy Technology Data Exchange (ETDEWEB)

Schatz, G.C. [Argonne National Laboratory, IL (United States)

1993-12-01

This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

Challenges of green chemistry in Ukraine

Directory of Open Access Journals (Sweden)

Shevtsova Ganna Ziyvna

2017-06-01

Full Text Available The article deals with study of Ukrainian chemical enterprises’ ecologisation issues and elaboration of the economic problems to realize principles of green chemistry. Theoretical aspects of green chemistry as a modern interdisciplinary conception, which reveals peculiarities to implement sustainable development paradigm in the chemical industry, are studied. Based on the analysis of essence and effectiveness to introduce international initiatives on sustainable development at the chemical industry enterprises, it is concluded that the implemented measures are only first steps on the way to realize key principles of green chemistry.It is proved that in order to promote conceptual ideas of the green chemistry further, it is reasonable to consider economic and marketing aspects of the ecological innovations: to provide economic effectiveness of green chemical products and technologies, to form ecological culture of consumption, to motivate green demand and to prevent market asymmetry of information.

Recollections of the maturation of radiation chemistry

International Nuclear Information System (INIS)

Dainton, F.S.

1989-01-01

In this paper the background to the study of the identification of primary species in irradiated aqueous solutions is presented. Theoretical aspects are discussed. The radiation chemistry of glossy and crystalline solids is briefly discussed. (UK)

Complexation of Eu3+ with a macrocyclic lactam receptor: Experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Záliš, Stanislav; Sedláková, Zdeňka; Vaňura, P.

2013-01-01

Roč. 1038, APR 2013 (2013), s. 216-219 ISSN 0022-2860 Institutional support: RVO:61388955 ; RVO:61389013 Keywords : europium * macrocyclic lactam receptor * complexation Subject RIV: CF - Physical ; Theoretical Chemistry; CD - Macromolecular Chemistry (UMCH-V) Impact factor: 1.599, year: 2013

Reinventing Chemistry

OpenAIRE

Whitesides, George McClelland

2015-01-01

Chemistry is in a period of change, from an era focused on molecules and reactions, to one in which manipulations of systems of molecules and reactions will be essential parts of controlling larger systems. This Essay traces paths from the past to possible futures.

Theoretical Hammett Plot for the Gas-Phase Ionization of Benzoic Acid versus Phenol: A Computational Chemistry Lab Exercise

Science.gov (United States)

Ziegler, Blake E.

2013-01-01

Computational chemistry undergraduate laboratory courses are now part of the chemistry curriculum at many universities. However, there remains a lack of computational chemistry exercises available to instructors. This exercise is presented for students to develop skills using computational chemistry software while supplementing their knowledge of…

Theoretical and quantum mechanics fundamentals for chemists

CERN Document Server

Ivanov, Stefan

2006-01-01

Provides the basics of theoretical and quantum mechanics in one place and emphasizes the continuity between themUniquely presented to be used for self-taught courses covering theoretical and quantum mechanicsEach chapter includes a detailed outline, a summary, self-assessment questions for which answers can be found in the textInvaluable for chemistry undergraduate and graduate students, chemists, other non-physical scientists, engineering students of modern techniques and technology, specialists who need a better understanding of quantum mechanics.

Hot atom chemistry of carbon

International Nuclear Information System (INIS)

Wolf, A.P.

1975-01-01

The chemistry of energetic carbon atoms is discussed. The experimental approach to studies that have been carried out is described and the mechanistic framework of hot carbon atom reactions is considered in some detail. Finally, the direction that future work might take is examined, including the relationship of experimental to theoretical work. (author)

Ethics in Science: The Unique Consequences of Chemistry.

Science.gov (United States)

Kovac, Jeffrey

2015-01-01

This article discusses the ethical issues unique to the science and practice of chemistry. These issues arise from chemistry's position in the middle between the theoretical and the practical, a science concerned with molecules that are of the right size to directly affect human life. Many of the issues are raised by the central activity of chemistry--synthesis. Chemists make thousands of new substances each year. Many are beneficial, but others are threats. Since the development of the chemical industry in the nineteenth century, chemistry has contributed to the deterioration of the environment but has also helped to reduce pollution. Finally, we discuss the role of codes of ethics and whether the current codes of conduct for chemists are adequate for the challenges of today's world.

Lifeblood : Chemistry of Blood in Eighteenth-Century Medicine

NARCIS (Netherlands)

Verwaal, Ruben

2015-01-01

Was early eighteenth-century chemistry merely a handmaid to medicine? This paper aims to reassess assumptions about the relation between chemistry and medicine in the early modern period and argues that chemistry played a central role in medicine. The fluid and flow of blood can serve as a starting

Physical chemistry and the environment

International Nuclear Information System (INIS)

Dunning, T.H. Jr.; Garrett, B.C.; Kolb, C.E. Jr.; Shaw, R.W.; Choppin, G.R.; Wagner, A.F.

1994-08-01

From the ozone hole and the greenhouse effect to plastics recycling and hazardous waste disposal, society faces a number of issues, the solutions to which require an unprecedented understanding of the properties of molecules. We are coming to realize that the environment is a coupled set of chemical systems, its dynamics determining the welfare of the biosphere and of humans in particular. These chemical systems are governed by fundamental molecular interactions, and they present chemists with an unparalleled challenge. The application of current concepts of molecular behavior and of up-to-date experimental and computational techniques can provide us with insights into the environment that are needed to mitigate past damage, to anticipate the impact of current human activity, and to avoid future insults to the environment. Environmental chemistry encompasses a number of separate, yet interlocking, areas of research. In all of these areas progress is limited by an inadequate understanding of the underlying chemical processes involved. Participation of all chemical approaches -- experimental, theoretical and computational -- and of all disciplines of chemistry -- organic, inorganic, physical, analytical and biochemistry -- will be required to provide the necessary fundamental understanding. The Symposium on ''Physical Chemistry and the Environment'' was designed to bring the many exciting and challenging physical chemistry problems involved in environmental chemistry to the attention of a larger segment of the physical chemistry community

Synthesis meets theory: Past, present and future of rational chemistry

Science.gov (United States)

Fianchini, Mauro

2017-11-01

Chemical synthesis has its roots in the empirical approach of alchemy. Nonetheless, the birth of the scientific method, the technical and technological advances (exploiting revolutionary discoveries in physics) and the improved management and sharing of growing databases greatly contributed to the evolution of chemistry from an esoteric ground into a mature scientific discipline during these last 400 years. Furthermore, thanks to the evolution of computational resources, platforms and media in the last 40 years, theoretical chemistry has added to the puzzle the final missing tile in the process of "rationalizing" chemistry. The use of mathematical models of chemical properties, behaviors and reactivities is nowadays ubiquitous in literature. Theoretical chemistry has been successful in the difficult task of complementing and explaining synthetic results and providing rigorous insights when these are otherwise unattainable by experiment. The first part of this review walks the reader through a concise historical overview on the evolution of the "model" in chemistry. Salient milestones have been highlighted and briefly discussed. The second part focuses more on the general description of recent state-of-the-art computational techniques currently used worldwide by chemists to produce synergistic models between theory and experiment. Each section is complemented by key-examples taken from the literature that illustrate the application of the technique discussed therein.

Macro, Submicro, and Symbolic: The Many Faces of the Chemistry "Triplet"

Science.gov (United States)

Talanquer, Vicente

2011-01-01

The idea that chemical knowledge can be represented in three main ways: macro, submicro, and symbolic (chemistry triplet) has become paradigmatic in chemistry and science education. It has served both as the base of theoretical frameworks that guide research in chemical education and as a central idea in various curriculum projects. However, this…

Ion-molecule reactions: their role in radiation chemistry

International Nuclear Information System (INIS)

Lias, S.G.; Ausloos, P.

1975-01-01

A comprehensive review of ion--molecule reactions is presented, including information from mass spectrometric, organic chemistry, and NMR studies, from theoretical calculations, and from gas and liquid phase radiation chemistry. Special emphasis is placed on interpreting the role of ion--molecule reactions in systems under high energy irradiation. The discussion is presented under the following chapter headings: ion--molecule reactions and their role in radiation chemistry; unimolecular processes: the nature and structure of ionic intermediates in radiolysis; ion lifetimes and the fate of unreactive ions; kinetics and mechanisms of ion--molecule reactions; proton transfer reactions; negative atom and two-atom transfer reactions; condensation reactions; and, association or clustering reactions

Chemistry and cosmology.

Science.gov (United States)

Black, John H

2006-01-01

The simplest elements, hydrogen and helium, offer a remarkably rich chemistry, which has controlled crucial features of the early evolution of the universe. Theoretical models of the origin of structure (stars, galaxies, clusters of galaxies, etc.) now incorporate this chemistry in some detail. In addition to the origin of structure, cosmologists are concerned with observational tests of competing world models. Primordial chemistry may give rise to some of the earliest departures from thermodynamic equilibrium in the universe. These effects may be observable as broad-band spectroscopic distortions of the cosmic background radiation, which otherwise exhibits a nearly perfect blackbody spectrum. The chemical history of the expanding universe is followed through a detailed calculation of the evolution of the abundances of H, H+, H-, H2, H2+, H3+, and other minor species. It is shown that continuous absorption by the small concentration of H- can produce a distortion in the cosmic background spectrum with a maximum at a frequency near nu/c = 9 cm-1 (wavelength 1.1 mm). The predicted effect lies only a factor of 5 below current limits. Its detection would provide an important test of our understanding of the recombination epoch of the universe.

Contextualized Chemistry Education: The American experience

Science.gov (United States)

Schwartz, A. Truman

2006-07-01

This paper is a survey of context-based chemistry education in the United States. It begins with a very brief overview of twentieth-century chemistry texts and teaching methods, followed by a short description of a pioneering secondary school text. The major emphasis is on post-secondary instruction and the central case study is provided by Chemistry in Context, a university text intended for students who are not specializing in science. The paper is more concerned with strategies for curriculum reform than with educational research, and the emphasis is more pragmatic than theoretical. A chronological sequence is used to trace the creation of Chemistry in Context. This developmental account is overlaid with the curricular representations of Goodlad and Van den Akker. The Ideal Curriculum was the goal, but the Formal Curriculum was created and revised as a consequence of iteration involving perceptions of the users, the implementation of the curriculum, the experience of students and teachers, and formal and informal assessment of what was attained. The paper also includes descriptions of other, more recent, context-based college chemistry curricula. It concludes with a list of problems and unanswered questions relating to this pedagogical approach.

Where is the future of nuclear chemistry

International Nuclear Information System (INIS)

1980-01-01

The future potentials of nuclear chemistry as a natural science with a strong orientation towards practical applications has been discussed at this meeting of 45 experts coming from research institutes and laboratories working in the fields of radiochemistry, nuclear chemistry, inorganic and applied chemistry, hot-atom chemistry, radiobiology, and nuclear biology, and from the two nuclear research centres at Juelich and Karlsruhe. The discussion centred around the four main aspects of future work, namely 1. basic research leading to an extension of the periodic table, nuclear reactions, the chemistry of superheavy elements, cosmochemistry; 2. radionuclide technology and activation analysis; 3. nuclear fuel cycle and reprocessing processes together with ultimate disposal methods; 4. radiochemistry in the life sciences, including nuclear chemistry and applications. (HK) [de

Expression of results in quantum chemistry physical chemistry division commission on physicochemical symbols, terminology and units

CERN Document Server

Whiffen, D H

2013-01-01

Expression of Results in Quantum Chemistry recommends the appropriate insertion of physical constants in the output information of a theoretical paper in order to make the numerical end results of theoretical work easily transformed to SI units by the reader. The acceptance of this recommendation would circumvent the need for a set of atomic units each with its own symbol and name. It is the traditional use of the phrase """"atomic units"""" in this area which has obscured the real problem. The four SI dimensions of length, mass, time, and current require four physical constants to be permitte

Cuby: An Integrative Framework for Computational Chemistry

Czech Academy of Sciences Publication Activity Database

Řezáč, Jan

2016-01-01

Roč. 37, č. 13 (2016), s. 1230-1237 ISSN 0192-8651 R&D Projects: GA ČR GP13-01214P Institutional support: RVO:61388963 Keywords : software framework * workflow automation * QM/MM * datasets * Ruby Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.229, year: 2016

Theoretical study of diaquamalonatozinc(II) single crystal for ...

Indian Academy of Sciences (India)

MITESH CHAKRABORTY

2017-11-28

Nov 28, 2017 ... 2Laser and Spectroscopy Laboratory, Department of Applied Physics, Indian Institute of ... The aim of the present paper is to employ theoretical methods to investigate the zero field splitting .... using quantum chemistry computational models has ..... The authors are grateful to the Science and Engineer-.

The Living Periodic Table

Science.gov (United States)

Nahlik, Mary Schrodt

2005-01-01

To help make the abstract world of chemistry more concrete eighth-grade students, the author has them create a living periodic table that can be displayed in the classroom or hallway. This display includes information about the elements arranged in the traditional periodic table format, but also includes visual real-world representations of the…

Theoretical Analysis of Moving Reference Planes Associated with Unit Cells of Nonreciprocal Lossy Periodic Transmission-Line Structures

Directory of Open Access Journals (Sweden)

S. Lamultree

2017-04-01

Full Text Available This paper presents a theoretical analysis of moving reference planes associated with unit cells of nonreciprocal lossy periodic transmission-line structures (NRLSPTLSs by the equivalent bi-characteristic-impedance transmission line (BCITL model. Applying the BCITL theory, only the equivalent BCITL parameters (characteristic impedances for waves propagating in forward and reverse directions and associated complex propagation constants are of interest. An infinite NRLSPTLS is considered first by shifting a reference position of unit cells along TLs of interest. Then, a semi-infinite terminated NRLSPTLS is investigated in terms of associated load reflection coefficients. It is found that the equivalent BCITL characteristic impedances of the original and shifted unit cells are mathematically related by the bilinear transformation. In addition, the associated load reflection coefficients of both unit cells are mathematically related by the bilinear transformation. However, the equivalent BCITL complex propagation constants remain unchanged. Numerical results are provided to show the validity of the proposed theoretical analysis.

Lee Pedersen’s work in theoretical and computational chemistry and biochemistry

OpenAIRE

Pedersen, Lee G

2011-01-01

Nature at the lab level in biology and chemistry can be described by the application of quantum mechanics. In many cases, a reasonable approximation to quantum mechanics is classical mechanics realized through Newton’s equations of motion. Dr. Pedersen began his career using quantum mechanics to describe the properties of small molecular complexes that could serve as models for biochemical systems. To describe large molecular systems required a drop-back to classical means and this led surpri...

Scandium Terminal Imido Chemistry.

Science.gov (United States)

Lu, Erli; Chu, Jiaxiang; Chen, Yaofeng

2018-02-20

Research into transition metal complexes bearing multiply bonded main-group ligands has developed into a thriving and fruitful field over the past half century. These complexes, featuring terminal M═E/M≡E (M = transition metal; E = main-group element) multiple bonds, exhibit unique structural properties as well as rich reactivity, which render them attractive targets for inorganic/organometallic chemists as well as indispensable tools for organic/catalytic chemists. This fact has been highlighted by their widespread applications in organic synthesis, for example, as olefin metathesis catalysts. In the ongoing renaissance of transition metal-ligand multiple-bonding chemistry, there have been reports of M═E/M≡E interactions for the majority of the metallic elements of the periodic table, even some actinide metals. In stark contrast, the largest subgroup of the periodic table, rare-earth metals (Ln = Sc, Y, and lanthanides), have been excluded from this upsurge. Indeed, the synthesis of terminal Ln═E/Ln≡E multiple-bonding species lagged behind that of the transition metal and actinide congeners for decades. Although these species had been pursued since the discovery of a rare-earth metal bridging imide in 1991, such a terminal (nonpincer/bridging hapticities) Ln═E/Ln≡E bond species was not obtained until 2010. The scarcity is mainly attributed to the energy mismatch between the frontier orbitals of the metal and the ligand atoms. This renders the putative terminal Ln═E/Ln≡E bonds extremely reactive, thus resulting in the formation of aggregates and/or reaction with the ligand/environment, quenching the multiple-bond character. In 2010, the stalemate was broken by the isolation and structural characterization of the first rare-earth metal terminal imide-a scandium terminal imide-by our group. The double-bond character of the Sc═N bond was unequivocally confirmed by single-crystal X-ray diffraction. Theoretical investigations revealed the presence

MAP3S precipitation chemistry network: fourth periodic summary report (1980)

Energy Technology Data Exchange (ETDEWEB)

1981-12-01

This, the fourth in a series of summary reports, contains complete field and chemical data from the MAP3S/RAINE (Multistate Atmospheric Power Production Pollution Studies) Precipitation Chemistry Network for the year 1980. The 1980 data were added to the previous data base, and an update of the previous statistical summary completed. Included are basic statistics, time trend analyses, and monthly averages.

Periodic Properties and Inquiry: Student Mental Models Observed during a Periodic Table Puzzle Activity

Science.gov (United States)

Larson, Kathleen G.; Long, George R.; Briggs, Michael W.

2012-01-01

The mental models of both novice and advanced chemistry students were observed while the students performed a periodic table activity. The mental model framework seems to be an effective way of analyzing student behavior during learning activities. The analysis suggests that students do not recognize periodic trends through the examination of…

When VSEPR fails: experimental and theoretical investigations of the behavior of alkaline-earth-metal acetylides.

Science.gov (United States)

Guino-o, Marites A; Alexander, Jacob S; McKee, Michael L; Hope, Håkon; Englich, Ulrich B; Ruhlandt-Senge, Karin

2009-11-09

The synthesis, structural, and spectral characterization as well as a theoretical study of a family of alkaline-earth-metal acetylides provides insights into synthetic access and the structural and bonding characteristics of this group of highly reactive compounds. Based on our earlier communication that reported unusual geometry for a family of triphenylsilyl-substituted alkaline-earth-metal acetylides, we herein present our studies on an expanded family of target derivatives, providing experimental and theoretical data to offer new insights into the intensively debated theme of structural chemistry in heavy alkaline-earth-metal chemistry.

Fuel Chemistry Division: progress report for 1987

International Nuclear Information System (INIS)

1990-01-01

The progress of research and development activities of the Fuel Chemistry Division of the Bhabha Atomic Research Centre, Bombay, during 1987 is reported in the form of summaries which are arranged under the headings: Fuel Development Chemistry, Chemistry of Actinides, Chemical Quality Control of Fuel, and Studies related to Nuclear Material Accounting. A list of publications by the members of the Division during the report period is given at the end of the report. (M.G.B.). refs., 15 figs., 85 tabs

Interaction of the cesium cation with meso-octamethylcalix[4]pyrrole: Experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Polášek, Miroslav; Makrlík, E.; Kvíčala, J.; Křížová, Věra; Vaňura, P.

2017-01-01

Roč. 670, FEB 2017 (2017), s. 22-26 ISSN 0009-2614 Grant - others:GA MŠk(CZ) 20/2015; GA MŠk(CZ) LM2010005 Institutional support: RVO:61388955 Keywords : Aromatic compounds * Cesium * Electrospray ionization Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.815, year: 2016

Theoretical Aspects of Hydrolysis of Peptide Bonds by Zinc Metalloenzymes

Czech Academy of Sciences Publication Activity Database

Navrátil, Václav; Klusák, Vojtěch; Rulíšek, Lubomír

2013-01-01

Roč. 19, č. 49 (2013), s. 16634-16645 ISSN 0947-6539 Institutional support: RVO:61388963 Keywords : ab initio calculations * hydrolysis * metalloenzymes * peptides * transition states Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.696, year: 2013

Emanation thermal analysis. Application in solid state chemistry, analytical chemistry and engineering

International Nuclear Information System (INIS)

Balek, V.; Tel'deshi, Yu.

1986-01-01

Voluminous material on application of emenation thermal analysis for investigation of solids is systematized. General concepts and historical review of development of the method are given. Methods of introduction of inert gases into solids are considered. Theoretical aspects of inert gas evolution from solids labelled by radioactive gas or its maternal isotope are stated. The methods for measuring inert gases are considered. The possibilities, limitations and perspectives of development of radiometric emanation methods for the solution of various problems of analytical chemistry and thechnology are discussed

Radioanalytical chemistry

International Nuclear Information System (INIS)

1982-01-01

The bibliography of Hungarian literature in the field of radioanalytical chemistry covers the four-year period 1976-1979. The list of papers contains 290 references in the alphabetical order of the first authors. The majority of the titles belongs to neutron activation analysis, labelling, separation and determination of radioactive isotopes. Other important fields like radioimmunoassay, environmental protection etc. are covered as well. (Sz.J.)

Bubble and foam chemistry

CERN Document Server

Pugh, Robert J

2016-01-01

This indispensable guide will equip the reader with a thorough understanding of the field of foaming chemistry. Assuming only basic theoretical background knowledge, the book provides a straightforward introduction to the principles and properties of foams and foaming surfactants. It discusses the key ideas that underpin why foaming occurs, how it can be avoided and how different degrees of antifoaming can be achieved, and covers the latest test methods, including laboratory and industrial developed techniques. Detailing a variety of different kinds of foams, from wet detergents and food foams, to polymeric, material and metal foams, it connects theory to real-world applications and recent developments in foam research. Combining academic and industrial viewpoints, this book is the definitive stand-alone resource for researchers, students and industrialists working on foam technology, colloidal systems in the field of chemical engineering, fluid mechanics, physical chemistry, and applied physics.

Organic Chemistry in Space

Science.gov (United States)

Charnley, Steven

2009-01-01

Astronomical observations, theoretical modeling, laboratory simulation and analysis of extraterrestrial material have enhanced our knowledge of the inventory of organic matter in the interstellar medium (ISM) and on small bodies such as comets and asteroids (Ehrenfreund & Charnley 2000). Comets, asteroids and their fragments, meteorites and interplanetary dust particles (IDPs), contributed significant amounts of extraterrestrial organic matter to the young Earth. This material degraded and reacted in a terrestrial prebiotic chemistry to form organic structures that may have served as building blocks for life on the early Earth. In this talk I will summarize our current understanding of the organic composition and chemistry of interstellar clouds. Molecules of astrobiological relevance include the building blocks of our genetic material: nucleic acids, composed of subunits such as N-heterocycles (purines and pyrimidines), sugars and amino acids. Signatures indicative of inheritance of pristine and modified interstellar material in comets and meteorites will also be discussed.

Phase Equilibrium, Chemical Equilibrium, and a Test of the Third Law: Experiments for Physical Chemistry.

Science.gov (United States)

Dannhauser, Walter

1980-01-01

Described is an experiment designed to provide an experimental basis for a unifying point of view (utilizing theoretical framework and chemistry laboratory experiments) for physical chemistry students. Three experiments are described: phase equilibrium, chemical equilibrium, and a test of the third law of thermodynamics. (Author/DS)

Laboratory Activity Worksheet to Train High Order Thinking Skill of Student on Surface Chemistry Lecture

Science.gov (United States)

Yonata, B.; Nasrudin, H.

2018-01-01

A worksheet has to be a set with activity which is help students to arrange their own experiments. For this reason, this research is focused on how to train students’ higher order thinking skills in laboratory activity by developing laboratory activity worksheet on surface chemistry lecture. To ensure that the laboratory activity worksheet already contains aspects of the higher order thinking skill, it requires theoretical and empirical validation. From the data analysis results, it shows that the developed worksheet worth to use. The worksheet is worthy of theoretical and empirical feasibility. This conclusion is based on the findings: 1) Assessment from the validators about the theoretical feasibility aspects in the category is very feasible with an assessment range of 95.24% to 97.92%. 2) students’ higher thinking skill from N Gain values ranges from 0.50 (enough) to 1.00 (high) so it can be concluded that the laboratory activity worksheet on surface chemistry lecture is empirical in terms of worth. The empirical feasibility is supported by the responses of the students in very reasonable categories. It is expected that the laboratory activity worksheet on surface chemistry lecture can train students’ high order thinking skills for students who program surface chemistry lecture.

The physics and chemistry of the Schottky barrier height

International Nuclear Information System (INIS)

Tung, Raymond T.

2014-01-01

The formation of the Schottky barrier height (SBH) is a complex problem because of the dependence of the SBH on the atomic structure of the metal-semiconductor (MS) interface. Existing models of the SBH are too simple to realistically treat the chemistry exhibited at MS interfaces. This article points out, through examination of available experimental and theoretical results, that a comprehensive, quantum-mechanics-based picture of SBH formation can already be constructed, although no simple equations can emerge, which are applicable for all MS interfaces. Important concepts and principles in physics and chemistry that govern the formation of the SBH are described in detail, from which the experimental and theoretical results for individual MS interfaces can be understood. Strategies used and results obtained from recent investigations to systematically modify the SBH are also examined from the perspective of the physical and chemical principles of the MS interface

S center dot center dot center dot N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study

Czech Academy of Sciences Publication Activity Database

Zierkiewicz, W.; Fanfrlík, Jindřich; Michalczyk, M.; Michalska, D.; Hobza, Pavel

2018-01-01

Roč. 500, Jan 26 (2018), s. 37-44 ISSN 0301-0104 Institutional support: RVO:61388963 Keywords : chalcogen bond * carbon disulfide * diazines * DFT Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.767, year: 2016

Detection of Hg2+ ions in aqueous medium using an indole-based fluorescent probe: Experimental and theoretical investigations

Czech Academy of Sciences Publication Activity Database

Joshi, S.; Kumari, S.; Sarmah, Amrit; Pant, D. D.; Sakhuja, R.

2017-01-01

Roč. 248, Dec (2017), s. 668-677 ISSN 0167-7322 Institutional support: RVO:61388963 Keywords : coumarin * chemosensor * fluorescence * quenching * mercury * DFT calculations Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.648, year: 2016

Fuel Chemistry Division: progress report for 1985

International Nuclear Information System (INIS)

1988-01-01

Fuel Chemistry Division was formed in May 1985 to give a larger emphasis on the research and development in chemistry of the nuclear fuel cycle. The areas of research in Fuel Chemistry Division are fuel development and its chemical quality control, understanding of the fuel behaviour and post irradiation examinations, chemistry of reprocessing and waste management processes as also the basic aspects of actinide and relevant fission product elements. This report summarises the work by the staff of the Division during 1985 and also some work from the previous periods which was not reported in the progress reports of the Radiochemistry Division. The work related to the FBTR fuel was one of the highlights during this period. In the area of process chemistry useful work has been carried out for processing of plutonium bearing solutions. In the area of mass spectrometry, the determination of trace constituents by spark source mass spectrometry has been a major area of research. Significant progress has also been made in the use of alpha spectromet ry techniques for the determination of plutonium in dissolver solution and other samples. The technology of plutonium utilisation is quite complex and the Division would continue to look into the chemical aspects of this technology and provide the necessary base for future developments in this area. (author)

Implementing a Computer Program that Captures Students' Work on Customizable, Periodic-System Data Assignments

Science.gov (United States)

Wiediger, Susan D.

2009-01-01

The periodic table and the periodic system are central to chemistry and thus to many introductory chemistry courses. A number of existing activities use various data sets to model the development process for the periodic table. This paper describes an image arrangement computer program developed to mimic a paper-based card sorting periodic table…

Setting the Periodic Table.

Science.gov (United States)

Saturnelli, Annette

1985-01-01

Examines problems resulting from different forms of the periodic table, indicating that New York State schools use a form reflecting the International Union of Pure and Applied Chemistry's 1984 recommendations. Other formats used and reasons for standardization are discussed. (DH)

Recent developments in out-of-plane metallocorrole chemistry across the periodic table.

Science.gov (United States)

Buckley, Heather L; Arnold, John

2015-01-07

This article presents a brief review of recent developments in metallocorrole chemistry, with a focus on species with significant displacement of the metal from the N4 plane of the corrole ring. Comparisons based on X-ray crystallographic data are made between a range of early and/or heavy transition metal, lanthanide, actinide, and main group metallocorrole species.

Introduction to nuclear chemistry

International Nuclear Information System (INIS)

Lieser, K.H.

1980-01-01

The study in this book begins with the periodic system of elements (chapter 1). The physical fundamentals necessary to understand nuclear chemistry are dealt with in chapter 2. Chapter 3 and 4 treat the influence of the mass number on the chemical behaviour (isotope effect) and the isotope separation methods thus based on this effect. A main topic is studied in chapter 5, the laws of radioactive decay, a second main topic is dealt with in chapter 8, nuclear reactions. The chemical effects of nuclear reactions are treated on their own chapter 9. Radiochemical reactions which are partly closely linked to the latter are only briefly discussed in chapter 10. The following chapters discuss the various application fields of nuclear chemistry. The large apparatus indispensable for nuclear chemistry is dealt with in a special chapter (chapter 12). Chapter 15 summarizes the manifold applications. (orig.) [de

Bibliographies on radiation chemistry

International Nuclear Information System (INIS)

Hoffman, M.Z.; Ross, A.B.

1986-01-01

The one-electron oxidation and reduction of metal ions and complexes can yield species in unusual oxidation states, and ligand-radicals coordinated to the central metal. These often unstable species can be mechanistically important intermediates in thermal, photochemical, and electrochemical reactions involving metal-containing substances. Their generation via radiolysis provides an alternate means of characterizing them using kinetic and spectroscopic techniques. We hope these bibliographies on the radiation chemistry of metal ions and complexes, presented according to periodic groups, will prove useful to researchers in metallo-redox chemistry. These bibliographies contain only primary literature sources; reviews are not included. However, a list of general review articles on the radiation chemistry of metal ions and complexes is presented here in the first section which covers cobalt, rhodium and iridium, Group 9 in the new IUPAC notation. Additional parts of the bibliography are planned, covering other periodic groups. Part A of the bibliography was prepared by a search of the Radiation Chemistry Data Center Bibliographic Data Base (RCDCbib) through January 1986 for papers on rhodium, iridium and cobalt compounds, and radiolysis (both continuous and pulsed). Papers in which the use of metal compounds was incidental to the primary objective of the study were excluded. Excluded also were publications in unrefereed and obscure sources such as meeting proceedings, internal reports, dissertations, and patents. The majority of the studies in the resultant compilation deal with experiments performed on solutions, mainly aqueous, although a substantial fraction is devoted to solid-state esr measurements. The references are listed in separate sections for each of the metals, and are presented in approximate chronological order. (author)

Joint Experimental and Theoretical Study on Vibrational Excitation Cross Sections for Electron Collisions with Diacetylene

Czech Academy of Sciences Publication Activity Database

Čurík, Roman; Paidarová, Ivana; Allan, M.; Čársky, Petr

2014-01-01

Roč. 118, č. 41 (2014), s. 9734-9744 ISSN 1089-5639 R&D Projects: GA ČR GAP208/11/0452; GA MŠk LD14088 Institutional support: RVO:61388955 Keywords : diacetylenes * electron collision * theoretical study Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.693, year: 2014

Cytosine Radical Cations: A Gas-Phase Study Combining IRMPD Spectroscopy, UVPD Spectroscopy, Ion-Molecule Reactions, and Theoretical Calculations

Czech Academy of Sciences Publication Activity Database

Lesslie, M.; Lawler, J. T.; Dang, A.; Korn, J. A.; Bím, Daniel; Steinmetz, V.; Maitre, P.; Tureček, F.; Ryzhov, V.

2017-01-01

Roč. 18, č. 10 (2017), s. 1293-1301 ISSN 1439-4235 Institutional support: RVO:61388963 Keywords : ion-molecule reactions * IRMPD spectroscopy * nucleobases * radical ions * UVPD spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.075, year: 2016

Chemistry teaching in different social contexts

Directory of Open Access Journals (Sweden)

Bruno Ferreira dos Santos

2017-12-01

Full Text Available This article presents the development of a research program on the teaching of chemistry guided by a theoretical framework of the Sociology of Education, and discusses its main results. Under a comparative analysis perspective, the pedagogical practices of teachers of chemistry teachers who teach in schools of different social contexts were been characterized by a set of indicators related to the rules of pedagogical discourse and were associated to the macrossocial issues of power and control, according to the theory by Basil Bernstein. The article presents the most relevant results obtained, highlighting the characteristics less favorable to the acquisition of scientific knowledge and skills, and which often constitute the practices observed in the schools where study the most needy students of the social spectrum. On the other hand, some results also show that, by altering some of these characteristics, teachers can increase student’s performance. These results have implications for the education of chemistry teachers and for public policies. The final part discusses the further unfolding and new directions for future research related to this program.

Advances in computational actinide chemistry in China

Energy Technology Data Exchange (ETDEWEB)

Wang, Dongqi; Wu, Jingyi; Chai, Zhifang [Chinese Academy of Sciences, Beijing (China). Multidisciplinary Initiative Center; Su, Jing [Chinese Academy of Sciences, Shanghai (China). Div. of Nuclear Materials Science and Engineering; Li, Jun [Tsinghua Univ., Beijing (China). Dept. of Chemistry and Laboratory of Organic Optoelectronics and Molecular Engineering

2014-04-01

The advances in computational actinide chemistry made in China are reviewed. Several areas relevant to chemistry of actinides in gas, liquid, and solid phases have been explored. However, we limit the scope to selected contributions in the chemistry of molecular actinide systems in gas and liquid phases. These studies may be classified into two categories: treatment of relativistic effects, which cover the development of two- and four-component Hamiltonians and the optimization of relativistic pseudopotentials, and the applications of theoretical methods in actinide chemistry. The applications include (1) the electronic structures of actinocene, noble gas complexes, An-C multiple bonding compounds, uranyl and its isoelectronic species, fluorides and oxides, molecular systems with metal-metal bonding in their isolated forms (U{sub 2}, Pu{sub 2}) and in fullerene (U{sub 2} rate at C{sub 60}), and the excited states of actinide complexes; (2) chemical reactions, including oxidation, hydrolysis of UF{sub 6}, ligand exchange, reactivities of thorium oxo and sulfido metallocenes, CO{sub 2}/CS{sub 2} functionalization promoted by trivalent uranium complex; and (3) migration of actinides in the environment. A future outlook is discussed. (orig.)

Experimental and theoretical study on complexation of Li+ with lithium ionophore VIII

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Novák, V.; Vaňura, P.; Bouř, Petr

2013-01-01

Roč. 144, č. 11 (2013), s. 1607-1611 ISSN 0026-9247 Institutional support: RVO:61388963 Keywords : ionophores * macrocycles * complexation * DFT calculations * structures Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.347, year: 2013

High-energy chemistry of formamide: A unified mechanism of nucleobase formation

Czech Academy of Sciences Publication Activity Database

Ferus, M.; Nesvorný, D.; Šponer, J.; Kubelík, Petr; Michalčíková, R.; Shestivska, V.; Šponer, J.E.; Civiš, S.

2015-01-01

Roč. 112, č. 3 (2015), s. 657-662 ISSN 0027-8424 Institutional support: RVO:68378271 Keywords : origin of life * asteroid impact * biomolecules * LIDB Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.423, year: 2015

Structural material anomaly detection system using water chemistry data

International Nuclear Information System (INIS)

Asakura, Yamato; Nagase, Makoto; Uchida, Shunsuke; Ohsumi, Katsumi.

1992-01-01

The concept of an advanced water chemistry diagnosis system for detection of anomalies and preventive maintenance of system components is proposed and put into a concrete form. Using the analogy to a medical inspection system, analyses of water chemistry change will make it possible to detect symptoms of anomalies in system components. Then, correlations between water chemistry change and anomaly occurrence in the components of the BWR primary cooling system are analyzed theoretically. These fragmentary correlations are organized and reduced to an algorithm for the on-line diagnosis system using on-line monitoring data, pH and conductivity. By using actual plant data, the on-line diagnosis model system is verified to be applicable for early and automatic finding of the anomaly cause and for timely supply of much diagnostic information to plant operators. (author)

Ecological periodic tables: Killer apps for translational ecology

Science.gov (United States)

The chemical periodic table, the Linnaean system of classification and the Hertzsprung-Russell diagram are information organizing structures that have transformed chemistry, biology and astronomy, respectively. Ecological periodic tables are information organizing structures wit...

Handbook of computational quantum chemistry

CERN Document Server

Cook, David B

2005-01-01

Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.Wri

The unimolecular chemistry of protonated and deprotonated 2,2-dinitroethene-1,1-diamine (FOX-7) studied by tandem mass spectrometry and computational chemistry

Czech Academy of Sciences Publication Activity Database

Žabka, Ján; Šimková, Ludmila; Jalový, Z.; Polášek, Miroslav

2014-01-01

Roč. 20, č. 3 (2014), s. 233-247 ISSN 1469-0667 R&D Projects: GA ČR GAP206/11/0727 Institutional support: RVO:61388955 Keywords : 2,2-dinitroethene-1,1-diamine * electrospray ionization * chemical ionization Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.000, year: 2014

A theoretical study of spectroscopy and metastability of the CN2+ dication

Czech Academy of Sciences Publication Activity Database

Fišer, J.; Polák, Rudolf

2012-01-01

Roč. 392, č. 1 (2012), s. 55-62 ISSN 0301-0104 Institutional research plan: CEZ:AV0Z40400503 Keywords : CN * CN+ * CN2+ Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.957, year: 2012

Metallacarboranes and their interactions: theoretical insights and their applicability

Czech Academy of Sciences Publication Activity Database

Farras, P.; Juárez-Pérez, E. J.; Lepšík, Martin; Luque, R.; Núnez, R.; Teixidor, F.

2012-01-01

Roč. 41, č. 9 (2012), s. 3445-3463 ISSN 0306-0012 R&D Projects: GA AV ČR IAAX00320901 Institutional research plan: CEZ:AV0Z40550506 Keywords : density-functional theory * nonlinear-optical properties * NMR chemical-shifts * HIV protease * sandwich complexes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 24.892, year: 2012

An Introduction to the Periodic Law for General Chemistry Students.

Science.gov (United States)

Schlenker, Richard M.

A brief introduction to the periodic table of the elements is presented. The periodic relationships are demonstrated through the use of seven tables which include a breakdown of the periodic table by groups or families, valence ring electron populations by period, electronic configurations of the elements, electron configurations of the elements…

Improving chemistry performance in CANDU plants

International Nuclear Information System (INIS)

Turner, C.; Guzonas, D.

2010-01-01

There is a strong interplay between coolant chemistry and materials selection in any nuclear power plant system. To achieve the design life of reactor components it is necessary to monitor and control relevant chemistry parameters, such as ionic conductivity, pH, concentrations of dissolved ions and redox species (e.g., hydrogen, hydrazine, oxygen) and the concentrations of suspended corrosion products. Chemistry specifications are set to achieve a balance between the sometimes conflicting requirements to minimize corrosion and radiological dose and to minimize operating and maintenance costs over the lifetime of the plant. For the past decade, Atomic Energy of Canada Limited (AECL) has taken a rigorous and disciplined approach to reviewing and updating all aspects of chemistry control in the CANDU® nuclear power plant (NPP). This approach has included proactively reviewing chemistry operating experience from existing CANDU® and other water-cooled NPPs worldwide to identify and address emerging issues, updating all of our chemistry control documentation to ensure that each chemistry parameter is linked to a specific requirement (e.g., reduce activity transport, monitor for condenser leak) and incorporating the latest results from our Research and Development (R and D) programs to ensure that all chemistry specifications are supported by a sound rationale. The results of this review and update have been incorporated into updated chemistry specifications and, in some cases, modified operating procedures for new and existing plants. In addition, recommendations have been made for design modifications to improve chemistry control in new build plants, especially during periods of shutdown and startup when chemistry control has traditionally been more challenging. Chemistry control in new-build CANDU® plants will rely increasingly on the use of on-line instrumentation interfaced directly to AECL's state-of-the-art chemistry monitoring, diagnostics and analysis

Progress report 1981-1982. Reactor Chemistry Department

International Nuclear Information System (INIS)

1983-08-01

Review of the activities performed by the Reactor Chemistry Department of the National Atomic Energy Commission of Argentina during 1981-1982. This Department provides services and assistance in all matters related to water chemistry and nuclear reactors chemistry, in all their phases: design, construction, commissioning and decommissioning. During this period, the following tasks were performed: study of the metallic oxide-water interphases; determination of the goethite and magnetite surficial charges; synthesis of the monodispersed nickel ferrites; study of the iron oxides dissolution mechanism in presence of different complexing agents; chemical decontamination of structural metals; thermodynamics of the water-nitrogen system; physico-chemical studies of aqueous solutions at high temperatures; hydrothermal decomposition of ionic exchange resines and study of the equilibria of the anionic exchange for the chemistry of pressurized reactor's primary loops. The appendix includes information on the Reactor Chemistry Department staff, its publications, services, seminars, courses and conferences performed during 1981-1982. (R.J.S.) [es

Linking the Lab Experience with Everyday Life: An Analytical Chemistry Experiment for Agronomy Students

Science.gov (United States)

Gimenez, Sônia Maria N.; Yabe, Maria Josefa S.; Kondo, Neide K.; Mouriño, Rodrigo O.; Moura, Graziela Cristina R.

2000-02-01

Agronomy students generally lack interest in chemistry. The objective of this work was to modify the analytical chemistry curriculum to increase student interest. Samples of soils and plants prepared by students were introduced. Soil was treated with molasses residue, organic matter (chicken manure and humus obtained from goat excrement), and lime. The response of plants to the different soil treatments increased student interest in chemical analyses. Evaluation of several chemical and physicochemical parameters of samples demonstrated in a clear way the application of the theoretical and practical concepts of chemistry.

Tin Oxide Chemistry from the Last Decade of the Nineteenth Century to the First Decade of the Twenty-First Century: Towards the Development of a Big-Picture Approach to the Teaching and Learning of Chemistry while Focussing on a Specific Compound or Class of Compounds

Science.gov (United States)

de Berg, Kevin C.

2010-01-01

The discovery of the electron in 1897 deeply impacted the nature of chemistry in the twentieth century. A revolution in the theoretical structure of chemistry as well as in the instrumental tools used in chemical analysis occurred as a result of this discovery. The impact of this revolution on tin oxide chemistry over approximately a 100 year…

Theoretical Modeling of the Surface-Enhanced Raman Optical Activity

Czech Academy of Sciences Publication Activity Database

Novák, Vít; Šebestík, Jaroslav; Bouř, Petr

2012-01-01

Roč. 8, č. 5 (2012), s. 1714-1720 ISSN 1549-9618 R&D Projects: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Institutional research plan: CEZ:AV0Z40550506 Keywords : vibrational spectroscopy * absolute-configuration * silver electrode * spectra * scattering * pyridine Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.389, year: 2012

Integrating medicinal chemistry, organic/combinatorial chemistry, and computational chemistry for the discovery of selective estrogen receptor modulators with Forecaster, a novel platform for drug discovery.

Science.gov (United States)

Therrien, Eric; Englebienne, Pablo; Arrowsmith, Andrew G; Mendoza-Sanchez, Rodrigo; Corbeil, Christopher R; Weill, Nathanael; Campagna-Slater, Valérie; Moitessier, Nicolas

2012-01-23

As part of a large medicinal chemistry program, we wish to develop novel selective estrogen receptor modulators (SERMs) as potential breast cancer treatments using a combination of experimental and computational approaches. However, one of the remaining difficulties nowadays is to fully integrate computational (i.e., virtual, theoretical) and medicinal (i.e., experimental, intuitive) chemistry to take advantage of the full potential of both. For this purpose, we have developed a Web-based platform, Forecaster, and a number of programs (e.g., Prepare, React, Select) with the aim of combining computational chemistry and medicinal chemistry expertise to facilitate drug discovery and development and more specifically to integrate synthesis into computer-aided drug design. In our quest for potent SERMs, this platform was used to build virtual combinatorial libraries, filter and extract a highly diverse library from the NCI database, and dock them to the estrogen receptor (ER), with all of these steps being fully automated by computational chemists for use by medicinal chemists. As a result, virtual screening of a diverse library seeded with active compounds followed by a search for analogs yielded an enrichment factor of 129, with 98% of the seeded active compounds recovered, while the screening of a designed virtual combinatorial library including known actives yielded an area under the receiver operating characteristic (AU-ROC) of 0.78. The lead optimization proved less successful, further demonstrating the challenge to simulate structure activity relationship studies.

Chemistry of complexing molecules and environment. Report of the working group of the Cea ''mission environment''

International Nuclear Information System (INIS)

Petit, J.C.

1998-01-01

The Working group 'Chemistry of Complexing Molecules and Environment' of the Mission Environment (AG/ENV) identified themes for an original positioning of CEA on important issues of environmental research if a sufficiently strong demand appears. The research of CEA on the environment should be complementary to actions undertaken by other partners (official institutions, research organizations and industrial firms). The themes suggested are: the synthesis of new chelating molecules and new materials having specific properties, with the support of theoretical chemistry and modeling, analytical physical chemistry and speciation of species in relation to their eco-toxicity and their biogeochemical mobility in the natural environment. These themes, illustrated by examples of actions in progress at CEA or likely to be launched quickly, draw largely from recognized competences of the teams, generally developed for finalized nuclear applications: experimental, theoretical and instrumental competences. (author)

BWR chromium chemistry

International Nuclear Information System (INIS)

Baston, V.F.; Indig, M.E.; Skarpelos, J.M.

1992-10-01

This report addresses the concern about higher total specific conductivity in the reactor recirculation loop water due to the chromate ion. This concern is particularly high at plants where all other ionic species have been reduced through careful attention to makeup and condensate polisher operations. An EPRI Chromate Workshop was held in November 1990 to consider the issues raised by observed levels of chromate ion (generally 5 to 50 ppB). While BWRs on normal water chemistry were the only ones observing chromate, even plants on hydrogen water chemistry (HWC) observe sharp spikes of conductivity due to chromate whenever the hydrogen supply was interrupted after a reasonably long HWC operational period. The consensus of the workshop attendees was that chromate was not a concern as an agent causing pipe cracking compared to the more common species such as chloride and sulfate. However, the data are somewhat ambiguous for levels of chromate above 50 ppB. Adjustments to the weighing factors for the various ionic species in the industry chemistry performance index are suggested to allow for the known relative higher aggressiveness of other species relative to that of chromate

Cation-pi interaction of the univalent silver cation with meso-octamethylcalix[4]pyrrole: Experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Polášek, Miroslav; Kvíčala, J.; Makrlík, E.; Křížová, Věra; Vaňura, P.

2017-01-01

Roč. 1130, FEB 2017 (2017), s. 408-413 ISSN 0022-2860 Grant - others:GA MŠk(CZ) 20/2015; GA MŠk(CZ) LM2010005 Institutional support: RVO:61388955 Keywords : silver cation * meso-octamethylcalix[4]pyrrole * complexation Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.753, year: 2016

Online Periodic Table: A Cautionary Note

Science.gov (United States)

Izci, Kemal; Barrow, Lloyd H.; Thornhill, Erica

2013-01-01

The purpose of this study was (a) to evaluate ten online periodic table sources for their accuracy and (b) to compare the types of information and links provided to users. Limited studies have been reported on online periodic table (Diener and Moore 2011; Slocum and Moore in "J Chem Educ" 86(10):1167, 2009). Chemistry students'…

Laser experiments for chemistry and physics

CERN Document Server

Compton, Robert N

2016-01-01

Lasers are employed throughout science and technology, in fundamental research, the remote sensing of atmospheric gases or pollutants, communications, medical diagnostics and therapies, and the manufacturing of microelectronic devices. Understanding the principles of their operation, which underlie all of these areas, is essential for a modern scientific education. This text introduces the characteristics and operation of lasers through laboratory experiments designed for the undergraduate curricula in chemistry and physics. Introductory chapters describe the properties of light, the history of laser invention, the atomic, molecular, and optical principles behind how lasers work, and the kinds of lasers available today. Other chapters include the basic theory of spectroscopy and computational chemistry used to interpret laser experiments. Experiments range from simple in-class demonstrations to more elaborate configurations for advanced students. Each chapter has historical and theoretical background, as well...

Synthesis, structure, spectral properties and theoretical studies of two half-sandwich titanium-complexes with adamantoxy ligands

Czech Academy of Sciences Publication Activity Database

Varga, Vojtěch; Mach, Karel; Pinkas, Jiří; Kubišta, Jiří; Szarka, K.; Gyepes, R.

2017-01-01

Roč. 1142, AUG 2017 (2017), s. 248-254 ISSN 0022-2860 R&D Projects: GA ČR(CZ) GAP207/12/2368; GA ČR(CZ) GA14-08531S Institutional support: RVO:61388955 Keywords : half-sandwich complex * ionic complex * solid-state structure Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 1.753, year: 2016

EPR Studies of Spin-Spin Exchange Processes: A Physical Chemistry Experiment.

Science.gov (United States)

Eastman, Michael P.

1982-01-01

Theoretical background, experimental procedures, and analysis of experimental results are provided for an undergraduate physical chemistry experiment on electron paramagnetic resonance (EPR) linewidths. Source of line broadening observed in a spin-spin exchange process between radicals formed in aqueous solutions of potassium peroxylamine…

Imidazole and Triazole Coordination Chemistry for Antifouling Coatings

Directory of Open Access Journals (Sweden)

Markus Andersson Trojer

2013-01-01

Full Text Available Fouling of marine organisms on the hulls of ships is a severe problem for the shipping industry. Many antifouling agents are based on five-membered nitrogen heterocyclic compounds, in particular imidazoles and triazoles. Moreover, imidazole and triazoles are strong ligands for Cu2+ and Cu+, which are both potent antifouling agents. In this review, we summarize a decade of work within our groups concerning imidazole and triazole coordination chemistry for antifouling applications with a particular focus on the very potent antifouling agent medetomidine. The entry starts by providing a detailed theoretical description of the azole-metal coordination chemistry. Some attention will be given to ways to functionalize polymers with azole ligands. Then, the effect of metal coordination in azole-containing polymers with respect to material properties will be discussed. Our work concerning the controlled release of antifouling agents, in particular medetomidine, using azole coordination chemistry will be reviewed. Finally, an outlook will be given describing the potential for tailoring the azole ligand chemistry in polymers with respect to Cu2+ adsorption and Cu2+→Cu+ reduction for antifouling coatings without added biocides.

Nitrogen Compounds in Radiation Chemistry

International Nuclear Information System (INIS)

Sims, H.E.; Dey, G.R.; Vaudey, C.E.; Peaucelle, C.; Boucher, J.L.; Toulhoat, N.; Bererd, N.; Koppenol, W.H.; Janata, E.; Dauvois, V.; Durand, D.; Legand, S.; Roujou, J.L.; Doizi, D.; Dannoux, A.; Lamouroux, C.

2009-01-01

Water radiolysis in presence of N 2 is probably the topic the most controversy in the field of water radiolysis. It still exists a strong discrepancy between the different reports of ammonia formation by water radiolysis in presence of N 2 and moreover in absence of oxygen there is no agreement on the formation or not of nitrogen oxide like NO 2 - and NO 3 -. These discrepancies come from multiple sources: - the complexity of the reaction mechanisms where nitrogen is involved - the experimental difficulties - and, the irradiation conditions. The aim of the workshop is to capitalize the knowledge needed to go further in simulations and understanding the problems caused (or not) by the presence of nitrogen / water in the environment of radioactive materials. Implications are evident in terms of corrosion, understanding of biological systems and atmospheric chemistry under radiation. Topics covered include experimental and theoretical approaches, application and fundamental researches: - Nitrate and Ammonia in radiation chemistry in nuclear cycle; - NOx in biological systems and atmospheric chemistry; - Formation of Nitrogen compounds in Nuclear installations; - Nitrogen in future power plant projects (Gen4, ITER...) and large particle accelerators. This document gathers the transparencies available for 7 of the presentations given at this workshop. These are: - H.E SIMS: 'Radiation Chemistry of Nitrogen Compounds in Nuclear Power Plant'; - G.R. DEY: 'Nitrogen Compounds Formation in the Radiolysis of Aqueous Solutions'; - C.E. VAUDEY et al.: 'Radiolytic corrosion of nuclear graphite studied with the dedicated gas irradiation cell of IPNL'; - J.L. BOUCHER: 'Roles and biosynthesis of NO in eukaryotes and prokaryotes'; - W.H. KOPPENOL: 'Chemistry of NOx'; - E. JANATA: 'Yield of OH in N 2 O saturated aqueous solution'; - V. DAUVOIS: 'Analytical strategy for the study of radiolysis gases'

On-line gas chemistry experiments with trans actinide elements

International Nuclear Information System (INIS)

Turler, A.; Gaguller, B.; Jost, D.T.

1993-01-01

The latest achievements in the gas phase chemistry studies of elements 104 and 105 and their lighter homologs are reviewed. Experimental techniques employed in the studies are described. Experimental data on chlorides and bromides of the groups 4, 5 elements and elements 104, 105 are compared with their theoretically predicted chemical properties. 45 refs

Theoretical Molecular Biophysics

CERN Document Server

Scherer, Philipp

2010-01-01

"Theoretical Molecular Biophysics" is an advanced study book for students, shortly before or after completing undergraduate studies, in physics, chemistry or biology. It provides the tools for an understanding of elementary processes in biology, such as photosynthesis on a molecular level. A basic knowledge in mechanics, electrostatics, quantum theory and statistical physics is desirable. The reader will be exposed to basic concepts in modern biophysics such as entropic forces, phase separation, potentials of mean force, proton and electron transfer, heterogeneous reactions coherent and incoherent energy transfer as well as molecular motors. Basic concepts such as phase transitions of biopolymers, electrostatics, protonation equilibria, ion transport, radiationless transitions as well as energy- and electron transfer are discussed within the frame of simple models.

Quantum chemistry in environmental pesticide risk assessment.

Science.gov (United States)

Villaverde, Juan J; López-Goti, Carmen; Alcamí, Manuel; Lamsabhi, Al Mokhtar; Alonso-Prados, José L; Sandín-España, Pilar

2017-11-01

The scientific community and regulatory bodies worldwide, currently promote the development of non-experimental tests that produce reliable data for pesticide risk assessment. The use of standard quantum chemistry methods could allow the development of tools to perform a first screening of compounds to be considered for the experimental studies, improving the risk assessment. This fact results in a better distribution of resources and in better planning, allowing a more exhaustive study of the pesticides and their metabolic products. The current paper explores the potential of quantum chemistry in modelling toxicity and environmental behaviour of pesticides and their by-products by using electronic descriptors obtained computationally. Quantum chemistry has potential to estimate the physico-chemical properties of pesticides, including certain chemical reaction mechanisms and their degradation pathways, allowing modelling of the environmental behaviour of both pesticides and their by-products. In this sense, theoretical methods can contribute to performing a more focused risk assessment of pesticides used in the market, and may lead to higher quality and safer agricultural products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Theoretical Modeling of Magnesium Ion Imprints in the Raman Scattering of Water

Czech Academy of Sciences Publication Activity Database

Kapitán, J.; Dračínský, Martin; Kaminský, Jakub; Benda, Ladislav; Bouř, Petr

2010-01-01

Roč. 114, č. 10 (2010), s. 3574-3582 ISSN 1520-6106 R&D Projects: GA ČR GA202/07/0732; GA AV ČR IAA400550702; GA AV ČR IAA400550701; GA ČR GPP208/10/P356 Grant - others:AV ČR(CZ) M200550902 Institutional research plan: CEZ:AV0Z40550506 Keywords : Raman spectroscopy * theoretical modelling * CPMD Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.603, year: 2010

Exploring the Progression in Preservice Chemistry Teachers' Pedagogical Content Knowledge Representations: The Case of "Behavior of Gases"

Science.gov (United States)

Adadan, Emine; Oner, Diler

2014-01-01

This multiple case study investigated how two preservice chemistry teachers' pedagogical content knowledge (PCK) representations of behavior of gases progressed in the context of a semester-long chemistry teaching methods course. The change in the participants' PCK components was interpreted with respect to the theoretical PCK learning…

Implementing and Operating Computer Graphics in the Contemporary Chemistry Education

Directory of Open Access Journals (Sweden)

Olga Popovska

2017-11-01

Full Text Available Technology plays a crucial role in modern teaching, providing both, educators and students fundamental theoretical insights as well as supporting the interpretation of experimental data. In the long term it gives students a clear stake in their learning processes. Advancing in education furthermore largely depends on providing valuable experiences and tools throughout digital and computer literacy. Here and after, the computer’s benefit makes no exception in the chemistry as a science. The major part of computer revolutionizing in the chemistry laboratory is with the use of images, diagrams, molecular models, graphs and specialized chemistry programs. In the sense of this, the teacher provides more interactive classes and numerous dynamic teaching methods along with advanced technology. All things considered, the aim of this article is to implement interactive teaching methods of chemistry subjects using chemistry computer graphics. A group of students (n = 30 at the age of 18–20 were testing using methods such as brainstorming, demonstration, working in pairs, and writing laboratory notebooks. The results showed that demonstration is the most acceptable interactive method (95%. This article is expected to be of high value to teachers and researchers of chemistry, implementing interactive methods, and operating computer graphics.

The Ulam Index: Methods of Theoretical Computer Science Help in Identifying Chemical Substances

Science.gov (United States)

Beltran, Adriana; Salvador, James

1997-01-01

In this paper, we show how methods developed for solving a theoretical computer problem of graph isomorphism are used in structural chemistry. We also discuss potential applications of these methods to exobiology: the search for life outside Earth.

Theoretical aspects on the phenomenon of contamination of ground waters

International Nuclear Information System (INIS)

Echeverri, G.E.

1998-01-01

The phenomenon of contamination of ground waters and the destination of certain constituents of the water keep in mind diverse mechanisms of physical nature, chemistry and biological; in this work it is consigned in a concise way, the theoretical aspects of these topics, that is to say, the basic principles of the ground water hydraulics, the fundamental concepts of the physics of the movement and the chemistry of the ground water, as well as the equations that govern the phenomenon of contamination of the mass of water contained in the interstices of the floors and the rocks, broadly used in the mathematical modeling of the phenomenon

Third Chemistry Conference on Recent Trends in Chemistry

International Nuclear Information System (INIS)

Saeed, M.M.; Wheed, S.

2011-01-01

The third chemistry conference 2011 on recent trends in chemistry was held from October 17-19, 2001 at Islamabad, Pakistan. More than 65 papers and oral presentation. The scope of the conference was wide open and provides and opportunity for participation of broad spectrum of chemists. This forum provided a platform for the dissemination of the latest research followed by discussion pertaining to new trends in chemistry. This con fence covered different aspects of subjects including analytical chemistry, environmental chemistry, polymer chemistry, industrial chemistry, biochemistry and nano chemistry etc. (A.B.)

Ecological periodic tables: in principle and practice - January 2013

Science.gov (United States)

The chemical periodic table, the Linnaean system of classification and the Hertzsprung-Russell diagram are iconic information organizing structures in chemistry, biology and astronomy, respectively. Ecological periodic tables are information organizing structures for ecology. T...

Complexation of the strontium cation with a macrocyclic lactam receptor: Experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Záliš, Stanislav; Vaňura, P.

2016-01-01

Roč. 214, FEB 2016 (2016), s. 171-174 ISSN 0167-7322 Institutional support: RVO:61388955 Keywords : strontium cation * macrocyclic lactam receptor Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.648, year: 2016

Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.

Science.gov (United States)

Lehn, Jean-Marie

2012-01-01

Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.

Water Chemistry Section: progress report (1981-82)

International Nuclear Information System (INIS)

Dharwadkar, S.R.; Ramshesh, V.

1983-01-01

The activities of the Water Chemistry Section of the Bhabha Atomic Research Centre (BARC), Bombay, during the years 1981 and 1982 are reported in the form of individual summaries. The research activities of the Section cover the following areas: (1) chemistry and thermodynamics of nuclear materials, (2) crystal structure of organo-metallic complexes using X-ray diffraction, (3) thermophysical and phase transition studies, (4) solid state chemistry and thermochemical studies, (5) water and steam chemistry of heavy water plants and phwr type reactors, and (6) uranium isotope exchange studies. A survey is also given of: (i) the Section's participation in advisory and consultancy services in nuclear and thermal power stations, (ii) training activities, and (iii) assistance in chemical analysis by various techniques to other units of BARC and outside agencies. A list of publications and lectures by the staff during the report period is included. (M.G.B.)

Reaction of formaldehyde at the ortho- and para-positions of phenol: exploration of mechanisms using computational chemistry.

Science.gov (United States)

Anthony H. Conner; Melissa S. Reeves

2001-01-01

Computational chemistry methods can be used to explore the theoretical chemistry behind reactive systems, to compare the relative chemical reactivity of different systems, and, by extension, to predict the reactivity of new systems. Ongoing research has focused on the reactivity of a wide variety of phenolic compounds with formaldehyde using semi-empirical and ab...

Periodically poled silicon

Science.gov (United States)

Hon, Nick K.; Tsia, Kevin K.; Solli, Daniel R.; Khurgin, Jacob B.; Jalali, Bahram

2010-02-01

Bulk centrosymmetric silicon lacks second-order optical nonlinearity χ(2) - a foundational component of nonlinear optics. Here, we propose a new class of photonic device which enables χ(2) as well as quasi-phase matching based on periodic stress fields in silicon - periodically-poled silicon (PePSi). This concept adds the periodic poling capability to silicon photonics, and allows the excellent crystal quality and advanced manufacturing capabilities of silicon to be harnessed for devices based on χ(2)) effects. The concept can also be simply achieved by having periodic arrangement of stressed thin films along a silicon waveguide. As an example of the utility, we present simulations showing that mid-wave infrared radiation can be efficiently generated through difference frequency generation from near-infrared with a conversion efficiency of 50% based on χ(2) values measurements for strained silicon reported in the literature [Jacobson et al. Nature 441, 199 (2006)]. The use of PePSi for frequency conversion can also be extended to terahertz generation. With integrated piezoelectric material, dynamically control of χ(2)nonlinearity in PePSi waveguide may also be achieved. The successful realization of PePSi based devices depends on the strength of the stress induced χ(2) in silicon. Presently, there exists a significant discrepancy in the literature between the theoretical and experimentally measured values. We present a simple theoretical model that produces result consistent with prior theoretical works and use this model to identify possible reasons for this discrepancy.

NATO Advanced Study Institute on Fundamental and Technological Aspects of Organo-f-Element Chemistry

CERN Document Server

Fragalà, Ignazio

1985-01-01

The past decade has seen a dramatic acceleration of activity and interest in phenomena surrounding lanthanide and actinide organo­ metallic compounds. Around the world, active research in organo-f­ element synthesis, chemistry, catalysis, crystallography, and quantum chemistry is in progress. This activity has spanned a remarkably wide range of disciplines, from synthetic/mechanistic inorganic and organic chemistry to radiochemistry, catalytic chemistry, spectroscopy (vibra­ tional, optical, magnetic resonance, photoelectron, Mossbauer), X-ray and neutron diffraction structural analysis, as well as to crystal field and molecular orbital theoretical studies at the interface of chemistry and physics. These investigations have been motivated both by fundamental and applied goals. The evidence that f-element organo­ metallic compounds have unique chemical and physical properties which cannot be duplicated by organometallic compounds of d-block elements has suggested many new areas of endeavor and application....

High Energy Radical Chemistry Formation of HCN- rich Atmospheres on early Earth

Czech Academy of Sciences Publication Activity Database

Ferus, Martin; Kubelík, Petr; Knížek, Antonín; Pastorek, Adam; Sutherland, J.D.; Civiš, Svatopluk

2017-01-01

Roč. 7, č. 1 (2017), č. článku 6275. ISSN 2045-2322 R&D Projects: GA ČR GA17-05076S; GA MŠk(CZ) LM2015083; GA MŠk LG15013 Grant - others:Akademie věd - GA AV ČR(CZ) R200401521 Institutional support: RVO:61388955 Keywords : high-power laser * transform emission-spectroscopy * induced dielectric-breakdown * prebiotic organic-synthesis * nucleobase formation Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.259, year: 2016

Carbon chemistry in dense molecular clouds: Theory and observational constraints

International Nuclear Information System (INIS)

Blake, G.A.

1990-01-01

For the most part, gas phase models of the chemistry of dense molecular clouds predict the abundances of simple species rather well. However, for larger molecules and even for small systems rich in carbon these models often fail spectacularly. Researchers present a brief review of the basic assumptions and results of large scale modeling of the carbon chemistry in dense molecular clouds. Particular attention is to the influence of the gas phase C/O ratio in molecular clouds, and the likely role grains play in maintaining this ratio as clouds evolve from initially diffuse objects to denser cores with associated stellar and planetary formation. Recent spectral line surveys at centimeter and millimeter wavelengths along with selected observations in the submillimeter have now produced an accurate inventory of the gas phase carbon budget in several different types of molecular clouds, though gaps in our knowledge clearly remain. The constraints these observations place on theoretical models of interstellar chemistry can be used to gain insights into why the models fail, and show also which neglected processes must be included in more complete analyses. Looking toward the future, larger molecules are especially difficult to study both experimentally and theoretically in such dense, cold regions, and some new methods are therefore outlined which may ultimately push the detectability of small carbon chains and rings to much heavier species

Physical chemistry II essentials

CERN Document Server

REA, The Editors of

1992-01-01

REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Physical Chemistry II includes reaction mechanisms, theoretical approaches to chemical kinetics, gravitational work, electrical and magnetic work, surface work, kinetic theory, collisional and transport properties of gases, statistical mechanics, matter and waves, quantum mechanics, and rotations and vibrations of atoms and molecules.

Chemistry and biology by new multiple choice

International Nuclear Information System (INIS)

Seo, Hyeong Seok; Kim, Seong Hwan

2003-02-01

This book is divided into two parts, the first part is about chemistry, which deals with science of material, atom structure and periodic law, chemical combination and power between molecule, state of material and solution, chemical reaction and an organic compound. The second part give description of biology with molecule and cell, energy in cells and chemical synthesis, molecular biology and heredity, function on animal, function on plant and evolution and ecology. This book has explanation of chemistry and biology with new multiple choice.

Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence

Czech Academy of Sciences Publication Activity Database

Kvapilová, Hana; Eigner, V.; Hoskovcová, I.; Tobrman, T.; Čejka, J.; Záliš, Stanislav

2014-01-01

Roč. 421, SEP 2014 (2014), s. 439-445 ISSN 0020-1693 R&D Projects: GA MŠk LD14129 Institutional support: RVO:61388955 Keywords : Transition metal complex * Density functional theory * Potential energy surface Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.046, year: 2014

The coupled chemistry-climate model LMDz-REPROBUS: description and evaluation of a transient simulation of the period 1980–1999

Directory of Open Access Journals (Sweden)

L. Jourdain

2008-06-01

Full Text Available We present a description and evaluation of the Chemistry-Climate Model (CCM LMDz-REPROBUS, which couples interactively the extended version of the Laboratoire de Météorologie Dynamique General Circulation Model (LMDz GCM and the stratospheric chemistry module of the REactive Processes Ruling the Ozone BUdget in the Stratosphere (REPROBUS model. The transient simulation evaluated here covers the period 1980–1999. The introduction of an interactive stratospheric chemistry module improves the model dynamical climatology, with a substantial reduction of the temperature biases in the lower tropical stratosphere. However, at high latitudes in the Southern Hemisphere, a negative temperature bias, that is already present in the GCM version, albeit with a smaller magnitude, leads to an overestimation of the ozone depletion and its vertical extent in the CCM. This in turn contributes to maintain low polar temperatures in the vortex, delay the break-up of the vortex and the recovery of polar ozone. The latitudinal and vertical variation of the mean age of air compares favourable with estimates derived from long-lived species measurements, though the model mean age of air is 1–3 years too young in the middle stratosphere. The model also reproduces the observed "tape recorder" in tropical total hydrogen (=H2O+2×CH4, but its propagation is about 30% too fast and its signal fades away slightly too quickly. The analysis of the global distributions of CH4 and N2O suggests that the subtropical transport barriers are correctly represented in the simulation. LMDz-REPROBUS also reproduces fairly well most of the spatial and seasonal variations of the stratospheric chemical species, in particular ozone. However, because of the Antarctic cold bias, large discrepancies are found for most species at high latitudes in the Southern Hemisphere during the spring and early summer. In the Northern Hemisphere, polar ozone depletion and its variability are underestimated

Radioanalytical chemistry in Denmark

International Nuclear Information System (INIS)

Heydorn, K.; Levi, H.

1979-12-01

Publications from Denmark in the field of radioanalytical chemistry are presented in 2 groups, one involving neutron activation and similar techniques, and one for other radioanalytical work. Altogether 258 references including books are given for the period 1936-1977, and the overall doubling time is 5.2 years. A significant deviation from a purely exponential growth was caused by the Second World War. (author)

Molecular physics. Theoretical principles and experimental methods

International Nuclear Information System (INIS)

Demtroeder, W.

2005-01-01

This advanced textbook comprehensively explains important principles of diatomic and polyatomic molecules and their spectra in two separate, distinct parts. The first part concentrates on the theoretical aspects of molecular physics, whereas the second part of the book covers experimental techniques, i.e. laser, Fourier, NMR, and ESR spectroscopies, used in the fields of physics, chemistry, biolog, and material science. Appropriate for undergraduate and graduate students in physics and chemistry with a knowledge of atomic physics and familiar with the basics of quantum mechanics. From the contents: - Electronic States of Molecules, - Rotation, Oscillation and Potential Curves of Diatomic Molecules, - The Spectra of Diatomic Molecules, - Molecule Symmetries and Group Theory, - Rotation and Oscillations of Polyatomic Molecules, - Electronic States of Polyatomic Molecules, - The Spectra of Polyatomic Molecules, - Collapse of the Born-Oppenheimer-Approximation, Disturbances in Molecular Spectra, - Molecules in Disturbing Fields, - Van-der-Waals-Molecules and Cluster, - Experimental Techniques in Molecular Physics. (orig.)

Applicative chemistry of tanning metallic heterocomplexes

CERN Document Server

Gaidau, Carmen

2013-01-01

The chemistry of heterocomplex compounds is a fascinating field for experts in chemical synthesis and structural analysis, and for technologists specializing in leather processing. This volume describes the vast theoretical and practical possibilities of exploiting the action synergism of metals with different collagen cross-linking capacity. The possibility of reducing chromium content from leather tanning agents by replacing it with other tanning metals has significant environmental implications and minimum changes in terms of quality and production costs of natural leather, and is a viable

On the theoretical description of nuclear quadrupole coupling in Π states of small molecules

Czech Academy of Sciences Publication Activity Database

Fišer, J.; Polák, Rudolf

2013-01-01

Roč. 425, NOV 2013 (2013), s. 126-133 ISSN 0301-0104 Institutional support: RVO:61388955 Keywords : Π States * Nuclear quadrupole coupling constant * Electric dipole moment Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.028, year: 2013

Constituent period in theoretization of minimalism in architecture

Directory of Open Access Journals (Sweden)

Stevanović Vladimir

2012-01-01

Full Text Available The paper analyzes architectural discourse that is formed around the term minimalism, between 1976 and 1999, a period that I consider constitutive for theorization of the term. The presentation is directed by two hypotheses: I minimalism in architecture does not have a continuous stream of origin, development, and is not a style, direction, movement, school, genre or trend in terms of how it is defined in disciplines such as art history, aesthetics and art theory II the fact that it's rare for an architect to declare himself a minimalist suggests that minimalism in architecture is actually a product or construct of an architectural discourse that emerged from the need to consolidate the existing obvious and widespread formal idiom in architecture partly during and after post-modernism. It is indicative that the writing of history of minimalism in architecture, in its most intensive period - the nineties, takes place mainly in three cities: London, Barcelona and Milan. In this sense, we can examine how each of these centers emphasized its role, through the ambition of minimalism in architecture to appear as an authentic local creation.

Complex chemistry

International Nuclear Information System (INIS)

Kim, Bong Gon; Kim, Jae Sang; Kim, Jin Eun; Lee, Boo Yeon

2006-06-01

This book introduces complex chemistry with ten chapters, which include development of complex chemistry on history coordination theory and Warner's coordination theory and new development of complex chemistry, nomenclature on complex with conception and define, chemical formula on coordination compound, symbol of stereochemistry, stereo structure and isomerism, electron structure and bond theory on complex, structure of complex like NMR and XAFS, balance and reaction on solution, an organo-metallic chemistry, biology inorganic chemistry, material chemistry of complex, design of complex and calculation chemistry.

Germanium junction detectors. Theoretical and practical factors governing their use in radiation spectrometry

International Nuclear Information System (INIS)

Hors, M.; Philis, C.

1967-01-01

Semi-conductor detectors have recently greatly increased the possibilities available to nuclear spectroscopists for the study of α, β and γ radiations. Their use in radio-chemistry has encouraged us to study their principle, their mechanism and also the conditions under which they can be used. The first part, which is theoretical, consists of a summary of what should be known concerning the best use of junction detectors, in particular Ge (Li) detectors. The second part, which is experimental, summarizes the laboratory work carried out over a period of one year on Ge (Li) detectors. Stress is laid on the possibilities presented by the use of these detectors as photo-electric spectrometers, and also on the precautions required. Amongst the numerous results presented, the resolution of 2.52 keV obtained for the γ radiation of 145.5 keV for 141 Ce may be particularly noted. (authors) [fr

The way toward theoretical description of state-selected reactions of O+ with methane

Czech Academy of Sciences Publication Activity Database

Hrušák, Jan; Paidarová, Ivana

354-355, SI (2013), s. 372-377 ISSN 1387-3806 R&D Projects: GA ČR GAP208/11/0446 Institutional support: RVO:61388955 Keywords : methane oxidation * excited state * ab initio MCSCF calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.227, year: 2013

Combined TPD and theoretical investigation of CO desorption from Cu-K-FER zeolite

Czech Academy of Sciences Publication Activity Database

Bulánek, R.; Nachtigall, Petr; Cicmanec, P.

2008-01-01

Roč. 174, č. 2 (2008), s. 895-898 ISSN 0167-2991 R&D Projects: GA MŠk LC512; GA ČR GA203/06/0324 Institutional research plan: CEZ:AV0Z40550506 Keywords : zeolite * adsorption * TPD Subject RIV: CF - Physical ; Theoretical Chemistry

Aqueous chemistry of transactinides

International Nuclear Information System (INIS)

Schaedel, M.

2001-01-01

The aqueous chemistry of the first three transactinide elements is briefly reviewed with special emphasis given to recent experimental results. Short introductory remarks are discussing the atom-at-a-time situation of transactinide chemistry as a result of low production cross-sections and short half-lives. In general, on-line experimental techniques and, more specifically, the automated rapid chemistry apparatus, ARCA, are presented. Present and future developments of experimental techniques and resulting perspectives are outlined at the end. The central part is mainly focussing on hydrolysis and complex formation aspects of the superheavy group 4, 5, and 6 transition metals with F - and Cl - anions. Experimental results are compared with the behaviour of lighter homologous elements and with relativistic calculations. It will be shown that the chemical behaviour of the first superheavy elements is already strongly influenced by relativistic effects. While it is justified to place rutherfordium, dubnium and seaborgium in the Periodic Table of the Elements into group 4, 5 and 6, respectively, it is no more possible to deduce from this position in detail the chemical properties of these transactinide or superheavy elements. (orig.)

Cognitive Strategy in Learning Chemistry: How Chunking and Learning Get Together

Science.gov (United States)

Lah, Norma Che; Saat, Rohaida Mohd; Hassan, Ruhaya

2014-01-01

The study explores chunking strategies applied in Short Term Memory (STM) by upper secondary students of mixed chemistry learning abilities. The aim of the study is to observe variations in chunking strategies utilized by these students when learning the Periodic Table of Elements in the Form Four Chemistry syllabus. Findings show that students…

Nuclear analytical chemistry

Energy Technology Data Exchange (ETDEWEB)

Brune, D.; Forkman, B.; Persson, B.

1984-01-01

This book covers the general theories and techniques of nuclear chemical analysis, directed at applications in analytical chemistry, nuclear medicine, radiophysics, agriculture, environmental sciences, geological exploration, industrial process control, etc. The main principles of nuclear physics and nuclear detection on which the analysis is based are briefly outlined. An attempt is made to emphasise the fundamentals of activation analysis, detection and activation methods, as well as their applications. The book provides guidance in analytical chemistry, agriculture, environmental and biomedical sciences, etc. The contents include: the nuclear periodic system; nuclear decay; nuclear reactions; nuclear radiation sources; interaction of radiation with matter; principles of radiation detectors; nuclear electronics; statistical methods and spectral analysis; methods of radiation detection; neutron activation analysis; charged particle activation analysis; photon activation analysis; sample preparation and chemical separation; nuclear chemical analysis in biological and medical research; the use of nuclear chemical analysis in the field of criminology; nuclear chemical analysis in environmental sciences, geology and mineral exploration; and radiation protection.

Nuclear analytical chemistry

International Nuclear Information System (INIS)

Brune, D.; Forkman, B.; Persson, B.

1984-01-01

This book covers the general theories and techniques of nuclear chemical analysis, directed at applications in analytical chemistry, nuclear medicine, radiophysics, agriculture, environmental sciences, geological exploration, industrial process control, etc. The main principles of nuclear physics and nuclear detection on which the analysis is based are briefly outlined. An attempt is made to emphasise the fundamentals of activation analysis, detection and activation methods, as well as their applications. The book provides guidance in analytical chemistry, agriculture, environmental and biomedical sciences, etc. The contents include: the nuclear periodic system; nuclear decay; nuclear reactions; nuclear radiation sources; interaction of radiation with matter; principles of radiation detectors; nuclear electronics; statistical methods and spectral analysis; methods of radiation detection; neutron activation analysis; charged particle activation analysis; photon activation analysis; sample preparation and chemical separation; nuclear chemical analysis in biological and medical research; the use of nuclear chemical analysis in the field of criminology; nuclear chemical analysis in environmental sciences, geology and mineral exploration; and radiation protection

Proceedings of the 8. Brazilian meeting on analytical chemistry. Abstracts

International Nuclear Information System (INIS)

1995-01-01

Abstracts from theoretical and experimental works on qualitative and quantitative analytical chemistry are presented. Several nuclear and non nuclear techniques have been used, such as neutron activation analysis, absorption spectroscopy, x-ray fluorescence analysis and others. The materials analysed were rocks, rare earths, environmental materials (soil, water, air), complexes and so on. Synthesis, kinetics and radiochemistry were also discussed

Research needs and opportunities in radiation chemistry workshop

Energy Technology Data Exchange (ETDEWEB)

Barbara, Paul F

1998-04-19

There is a growing urgency for forefront basic research on ionizing radiation-induced chemical reactions, due to the relevance of these reactions in such areas of critical national need as environmental waste management, environmental remediation, nuclear energy production, and medical diagnosis and radiation therapy. Fortunately, the emergence of new theoretical and experimental tools for the study of radiation-induced chemical and physical processes, i.e. Radiation Chemistry, makes future progress quite promising. Nevertheless, a recent decline in he number of young investigators in radiation chemistry, as well as a natural obsolescence of large research facilities in radiation chemistry are serious obstacles to further progress. Understanding radiation-induced processes is of vital significance in such diverse fields as waste remediation in environmental cleanup, radiation processing of polymers and food, medical diagnosis and therapy, catalysis of chemical reactions, environmentally benign synthesis, and nuclear energy production. Radiation chemistry provides for these fields fundamental quantitative data, such as reaction rate coefficients, diffusion coefficients, radiation chemical yields, etc. As well as providing useful quantitative information of technological and medical importance, radiation chemistry is also a valuable tool for solving fundamental problems in chemistry and in material sciences. Exploiting the many facets of radiation chemistry requires a thorough and comprehensive understanding of the underlying chemical and physical processes. An understanding of the structure and dynamics of “tracks” produced by ionizing radiation is a central issue in the field. There is a continuing need to study the ultrafast processes that link the chemistry and physics of radiation-induced phenomena. This is especially true for practically important, but less well understood, nonstandard environments such as interfacial systems, supercritical media, and

PBE-DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

Science.gov (United States)

Saïl, K.; Bassou, G.; Gafour, M. H.; Miloua, F.

2015-12-01

Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units ( n = 1-11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6-31 G( d, p) level of theory and the Perdew-Burke-Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E gap, V oc, and V bi) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies ( E ex), the maximal absorption wavelength (λmax), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs.

Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes

Czech Academy of Sciences Publication Activity Database

Špirko, Vladimír; Hobza, Pavel

2006-01-01

Roč. 7, č. 3 (2006), s. 640-643 ISSN 1439-4235 R&D Projects: GA ČR(CZ) GA203/05/0009; GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : blue-shifting hydrogen bond * benzene complexes * London dispersion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.449, year: 2006

Analytical Chemistry Division annual progress report for period ending December 31, 1991

Energy Technology Data Exchange (ETDEWEB)

NONE

1992-01-01

The following sentences highlight some of the technical activities carried out during 1991. They illustrate the diversity of programs and technical work performed within the Analytical Chemistry Division. Our neutron activation analysis laboratory at HFIR was placed into operation during 1991. We have combined inductively coupled plasma mass spectrometry (ICP/MS) with a preparation procedure developed at the Argonne National Laboratory to measure ultra-trace levels of U, Pu, Np, and Am in body fluids, primarily urine. Much progress has been made over the last year in the interfacing of an rf-powered glow discharge source to a double-focusing mass spectrometer. Preliminary experiments using electrospray ionization combined with ion trap mass spectrometry show much promise for the analysis of metals in solution. A secondary ion microprobe has been constructed that permits determination of the distribution of organic compounds less than a monolayer thick on samples as large as 1 cm diameter. Fourier transform mass spectrometry has been demonstrated to be a highly effective tool for the detailed characterization of biopolymers, especially normal and modified oligonucleotides. Much has been accomplished in understanding the fundamentals of quadrupole ion trap mass spectrometry. Work with ITMS instrumentation has led to the development of rapid methods for the detection of trace organics in environmental and physiological samples. A new type of time-of-flight mass spectrometer was designed for use with our positron ionization experiments. Fundamental research on chromatography at high concentrations and on gas-solid adsorption has continued. The preparation of a monograph on the chemistry of environmental tobacco smoke was completed this year.

High-energy chemistry of formamide: A unified mechanism of nucleobase formation

Czech Academy of Sciences Publication Activity Database

Ferus, Martin; Nesvorný, D.; Šponer, Jiří; Kubelík, Petr; Michalčíková, Regina; Shestivska, Violetta; Šponer, Judit E.; Civiš, Svatopluk

2015-01-01

Roč. 112, č. 3 (2015), s. 657-662 ISSN 0027-8424 R&D Projects: GA MŠk LM2010014; GA ČR(CZ) GA14-12010S Institutional support: RVO:61388955 ; RVO:68081707 Keywords : origin of life * asteroid impact * biomolecules Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.423, year: 2015

Development of Database and Lecture Book for Nuclear Water Chemistry

International Nuclear Information System (INIS)

Maeng, Wan Young; Kim, U. C.; Na, J. W.; Choi, B. S.; Lee, E. H.; Kim, K. H.; Kim, K. M.; Kim, S. H.; Im, K. S.

2010-02-01

In order to establish a systematic and synthetic knowledge system of nuclear water chemistry, we held nuclear water chemistry experts group meetings. We discussed the way of buildup and propagation of nuclear water chemistry knowledge with domestic experts. We obtained a lot of various opinions that made the good use of this research project. The results will be applied to continuous buildup of domestic nuclear water chemistry knowledge database. Lessons in water chemistry of nuclear power plants (NPPs) have been opened in Nuclear Training and education Center, KAERI to educate the new generation who are working and will be working at the department of water chemistry of NPPs. The lessons were 17 and lesson period was from 12th May through 5th November. In order to progress the programs, many water chemistry experts were invited. They gave lectures to the younger generation once a week for 2 h about their experiences obtained during working on water chemistry of NPPs. The number of attendance was 290. The lessons were very effective and the lesson data will be used to make database for continuous use

Progress of radiation chemistry engineering in the USSR

International Nuclear Information System (INIS)

Breger, A.Kh.

1988-01-01

A brief review of works in the field of radiation chemistry engineering (RCE) in the recent 20 years is given. Main results of development of theoretic, engineering and economic bases for creating plants for realization of RCE processes using radionuclide (long- and short-living) γ radiation sources and electron accelerators, are considered. The current state in this field meets the requirements placed in connection with forthcoming wide introduction of radiation technology to the soviet industry

Astronomy Matters for Chemistry Teachers

Science.gov (United States)

Huebner, Jay S.; Vergenz, Robert A.; Smith, Terry L.

1996-11-01

The purpose of this paper is to encourage more chemistry teachers to become familiar with some of the basic ideas described in typical introductory astronomy courses (1 - 9), including those about the origin of elements and forms of matter. These ideas would enrich chemistry courses and help resolve some basic misconceptions that are expressed in many introductory texts (10 - 16) and journal articles for chemistry teachers (17, 18). These misconceptions are typified by statements such as "we can classify all substances as either elements or compounds," and "nature has provided 92 elements out of which all matter is composed." If students accept these misconceptions, they could be deprived of (i) an appreciation of the history of elements and knowing that the elemental composition of the universe continues to evolve, (ii) knowing that of the first 92 elements in the periodic table, technetium and promethium do not occur naturally on Earth, and (iii) understanding that there are forms of matter other than elements and compounds. This paper briefly explores these ideas.

Diatomics AB (A = Be, Mg; B=O, S) and oligomers thereof: A theoretical study

Czech Academy of Sciences Publication Activity Database

Srnec, Martin; Zahradník, Rudolf

2005-01-01

Roč. 407, 4-6 (2005), s. 283-288 ISSN 0009-2614 Institutional research plan: CEZ:AV0Z40400503 Keywords : cadmium-sulfide clusters * lying electronic states * excitation-energies * photoelectron spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.438, year: 2005

TUAL CHEMISTRY LABORATORY: EFFECT OF CONSTRUCTIVIST LEARNING ENVIRONMENT

Directory of Open Access Journals (Sweden)

Zeynep TATLI

2012-01-01

Full Text Available The lab applications, which were started to be applied through mid 19th century, not only provide a new point of view but also bring about a new dimension to the lessons. At early times they were used to prove theoretical knowledge but lately they turned into environments where students freely discover knowledge as an individual or in groups. The activities that have come up with the recent form of labs substantially contributed to training ideal students for constructivist approach, who research, inquire, test, seek solutions, wear scientist shoes and deeply reason about the concept of concern. However, on the present stage of our educational system, these activities cannot be included in science lessons for several reasons. At that point virtual labs emerged as an alternative solution for the problems of the instruction in science courses. Thanks to virtual labs presenting different disciplines in a flexible manner, the interaction between the teacher and the learner become 7/24 independent from time and place. This article presents a study that provides insight in the appropriateness of Virtual and real laboratory applications on constructivist learning environment using interactive virtual chemistry laboratory (VCL development was used in academic year of 2009-2010 for a six week period. The sample of this quasi-experimental study was 90 students from three different 9th grade classrooms of an Anatolian Secondary school in the center of Trabzon city. The student groups were randomly attained as one experimental and two control groups. The data collection tools of the study were; questionnaire of teaching philosophy (QTP, Semi-structured interviews and unstructured observations. The results showed that virtual chemistry laboratory software was just as effective as real chemistry laboratory and it positively affected the facilitating of constructivist learning environment. It was determined that the students in experimental group conducted the

Laser-induced periodic surface structure in nickel-fullerene composites

Czech Academy of Sciences Publication Activity Database

Vacík, Jiří; Lavrentiev, Vasyl; Havránek, Vladimír; Horák, Pavel; Hnatowicz, Vladimír; Fajgar, Radek

2016-01-01

Roč. 171, 1-2 (2016), s. 154-160 ISSN 1042-0150 R&D Projects: GA ČR(CZ) GBP108/12/G108; GA MŠk LM2015056 Institutional support: RVO:61389005 ; RVO:67985858 Keywords : fullerene * nickel * laser illumination * interference * selforganisation * LIPSS Subject RIV: BM - Solid Matter Physics ; Magnetism; CF - Physical ; Theoretical Chemistry (UCHP-M) Impact factor: 0.443, year: 2016

A NETWORK-THEORETICAL APPROACH TO UNDERSTANDING INTERSTELLAR CHEMISTRY

International Nuclear Information System (INIS)

Jolley, Craig C.; Douglas, Trevor

2010-01-01

Recent years have seen dramatic advances in computational models of chemical processes in the interstellar medium (ISM). Typically, these models have been used to calculate changes in chemical abundances with time; the calculated abundances can then be compared with chemical abundances derived from observations. In this study, the output from an astrochemical simulation has been used to generate directed graphs with weighted edges; these have been analyzed with the tools of network theory to uncover whole-network properties of reaction systems in dark molecular clouds. The results allow the development of a model in which global network properties can be rationalized in terms of the basic physical properties of the reaction system. The ISM network exhibits an exponential degree distribution, which is likely to be a generic feature of chemical networks involving a broad range of reaction rate constants. While species abundances span several orders of magnitude, the formation and destruction rates for most species are approximately balanced-departures from this rule indicate species (such as CO) that play a critical role in shaping the dynamics of the system. Future theoretical or observational studies focusing on individual molecular species will be able to situate them in terms of their role in the complete system or quantify the degree to which they deviate from the typical system behavior.

Experimental and theoretical advances in fluid dynamics

CERN Document Server

Klapp, Jaime; Fuentes, Oscar Velasco

2011-01-01

The book is comprised of lectures and selected contributions presented at the Enzo Levi and XVI Annual Meeting of the Fluid Dynamic Division of the Mexican Physical Society in 2010. It is aimed at fourth year undergraduate and graduate students, as well as scientists in the fields of physics, engineering and chemistry with an interest in fluid dynamics from the experimental and theoretical point of view. The lectures are introductory and avoid the use of complicated mathematics. The other selected contributions are also geared to fourth year undergraduate and graduate students. The fluid dynam

Periodic changes in effluent chemistry at cold-water geyser: Crystal geyser in Utah

Science.gov (United States)

Han, Weon Shik; Watson, Z. T.; Kampman, Niko; Grundl, Tim; Graham, Jack P.; Keating, Elizabeth H.

2017-07-01

Crystal geyser is a CO2-driven cold-water geyser which was originally drilled in the late 1930's in Green River, Utah. Utilizing a suite of temporal groundwater sample datasets, in situ monitoring of temperature, pressure, pH and electrical conductivity from multiple field trips to Crystal geyser from 2007 to 2014, periodic trends in groundwater chemistry from the geyser effluent were identified. Based on chemical characteristics, the primary sourcing aquifers are characterized to be both the Entrada and Navajo Sandstones with a minor contribution from Paradox Formation brine. The single eruption cycle at Crystal geyser lasted over four days and was composed of four parts: Minor Eruption (mEP), Major Eruption (MEP), Aftershock Eruption (Ae) and Recharge (R). During the single eruption cycle, dissolved ionic species vary 0-44% even though the degree of changes for individual ions are different. Generally, Na+, K+, Cl- and SO42- regularly decrease at the onset and throughout the MEP. These species then increase in concentration during the mEP. Conversely, Ca2+, Mg2+, Fe2+ and Sr2+ increase and decrease in concentration during the MEP and mEP, respectively. The geochemical inverse modeling with PHREEQC was conducted to characterize the contribution from three end-members (Entrada Sandstone, Navajo Sandstone and Paradox Formation brine) to the resulting Crystal geyser effluent. Results of the inverse modeling showed that, during the mEP, the Navajo, Entrada and brine supplied 62-65%, 36-33% and 1-2%, respectively. During the MEP, the contribution shifted to 53-56%, 45-42% and 1-2% for the Navajo, Entrada and Paradox Formation brine, respectively. The changes in effluent characteristics further support the hypothesis by Watson et al. (2014) that the mEP and MEP are driven by different sources and mechanisms.

High-Energy Chemistry of Formamide: A Simpler Way for Nucleobase Formation

Czech Academy of Sciences Publication Activity Database

Ferus, Martin; Michalčíková, Regina; Shestivska, Violetta; Šponer, Jiří; Šponer, Judit E.; Civiš, Svatopluk

2014-01-01

Roč. 118, č. 4 (2014), s. 719-736 ISSN 1089-5639 R&D Projects: GA ČR GAP208/10/2302; GA MŠk LM2010014 Institutional support: RVO:61388955 ; RVO:68081707 Keywords : HIGH-POWER LASER * TRANSFORM EMISSION-SPECTROSCOPY * INDUCED DIELECTRIC-BREAKDOWN Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.693, year: 2014

On being green: can flow chemistry help?

Science.gov (United States)

Ley, Steven V

2012-08-01

The principles of Green Chemistry are important but challenging drivers for most modern synthesis programs. To meet these challenges new flow chemistry tools are proving to be very effective by providing improved heat/mass transfer opportunities, lower solvent usage, less waste generation, hazardous compound containment, and the possibility of a 24/7 working regime. This machine-assisted approach can be used to effect repetitive or routine scale-up steps or when combined with reagent and scavenger cartridges, to achieve multi-step synthesis of complex natural products and pharmaceutical agents. Copyright © 2012 The Japan Chemical Journal Forum and Wiley Periodicals, Inc.

Quantum Chemistry of Solids LCAO Treatment of Crystals and Nanostructures

CERN Document Server

Evarestov, Robert A

2012-01-01

Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods  applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods  for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization.  In the second edition two new chapters are added in the application part II of t...

Potential energy surfaces of adsorbates on periodic substrates: Application of the Morse theory

Czech Academy of Sciences Publication Activity Database

Pick, Štěpán

2009-01-01

Roč. 79, č. 4 (2009), 045403-1-5 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z40400503 Keywords : adsorbed layers * Morse potential * potential energy surfaces * substrates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.475, year: 2009

Ecological periodic tables: In principle and practice

Science.gov (United States)

The chemical periodic table, the Linnaean system of classification and the Hertzsprung-Russell diagram are iconic information organizing structure in chemistry, biology and astronomy, respectively, because they are simple, exceptionally useful and they foster the expansion of sci...

Spectroscopy, colorimetry, and biological chemistry in the nineteenth century.

Science.gov (United States)

Rinsler, M G

1981-01-01

The development of colorimetry and spectroscopy in the nineteenth century is described. An account is given of the application of their techniques to biological chemistry during that period. PMID:7014652

Teaching and learning distillation in chemistry laboratory courses

Science.gov (United States)

van Keulen, Hanno; Mulder, Theo H. M.; Goedhart, Martin J.; Verdonk, Adri H.

This study investigates the problems chemistry majors have with learning distillation in traditional chemistry laboratory courses. Using an interpretive cyclic research design, we collected and interpreted data, mainly in the form of observation notes and transcriptions of the discourse that takes place during laboratory courses. It was found that students experience numerous problems; these are described and interpreted. We summarize students' problems in four categories: (a) students use an independent component conception; (b) they have insufficient understanding of the properties of vapor; (c) they regard distillation from a physical point of view; and (d) they do not have a practical understanding of thermodynamics. The main origin of these problems was found to lie with the traditional curriculum structure. Lecture courses and textbooks treat distillation in a generalized and decontextualized way, whereas decisions in actual distillations are always based on contextual features. It was found that textbooks and teachers often do not discriminate carefully and explicitly among five different contexts for distillation: organic synthesis, chemical analysis, analytical chemistry, physical chemistry, and preparation of products. Students take the generalized concepts at face value and apply them to all distillations regardless of context. They cannot interpret their observations or make reasoned decisions based on the theoretical framework of a specific context.Received: 2 May 1994; Revised: 14 December 1994;

Ecological periodic tables for estuarine habitats

Science.gov (United States)

Southwood (1977; J Anim Ecol 46: 337-365) compared the situation in ecology to that in chemistry before the development of the periodic table when each fact, for example, the solubility or reactivity of a chemical element, had to be discovered independently and remembered in isol...

Welcome to Inorganics: A New Open Access, Inclusive Forum for Inorganic Chemistry

Directory of Open Access Journals (Sweden)

Duncan H. Gregory

2013-06-01

Full Text Available One of the beauties of inorganic chemistry is its sheer diversity. Just as chemistry sits at the centre of the sciences, inorganic chemistry sits at the centre of chemistry itself. Inorganic chemists are fortunate in having the entire periodic table at their disposal, providing a palette for the creation of a multitude of rich and diverse compounds and materials from the simplest salts to the most complex of molecular species. It follows that the language of inorganic chemistry can thus be a demanding one, accommodating sub-disciplines with very different perspectives and frames of reference. One could argue that it is the unequivocal breadth of inorganic chemistry that empowers inorganic chemists to work at the interfaces, not just between the traditional Inorganic-Organic-Physical boundaries of the discipline, but in the regions where chemistry borders the other physical and life sciences, engineering and socio-economics. [...

On the Applicability of the Green Chemistry Principles to Sustainability of Organic Matter on Asteroids

Directory of Open Access Journals (Sweden)

Vera M. Kolb

2010-06-01

Full Text Available The connection between astrobiology and green chemistry represents a new approach to sustainability of organic matter on asteroids or similar bodies. Green chemistry is chemistry which is environmentally friendly. One obvious way for chemistry to be green is to use water as a solvent, instead of more toxic organic solvents. Many astrobiological reactions occur in the aqueous medium, for example in the prebiotic soup or during the aqueous alteration period on asteroids. Thus any advances in the green organic reactions in water are directly applicable to astrobiology. Another green chemistry approach is to abolish use of toxic solvents. This can be accomplished by carrying out the reactions without a solvent in the solventless or solid-state reactions. The advances in these green reactions are directly applicable to the chemistry on asteroids during the periods when water was not available. Many reactions on asteroids may have been done in the solid mixtures. These reactions may be responsible for a myriad of organic compounds that have been isolated from the meteorites.

Decontamination flange film characterization for a boiling water reactor under hydrogen water chemistry

International Nuclear Information System (INIS)

Baston, V.F.; Garbauskas, M.F.; Bozeman, J.

1996-01-01

Stainless steel artifacts removed from a boiling water reactor class 4 plant that operated under hydrogen water chemistry and experienced a difficult decontamination were submitted for oxide film characterization. The results reported for the corrosion film composition and structure are consistent with existing theoretical concepts for stainless steel corrosion, spinel structure site preferences (octahedral or tetrahedral) for transition metal ions, and potential-pH diagrams. The observed zinc effects on film stability and lower cobalt incorporation are also consistent with these theoretical concepts

Development and Implementation of a Two-Semester Introductory Organic-Bioorganic Chemistry Sequence: Conclusions from the First Six Years

Science.gov (United States)

Goess, Brian C.

2014-01-01

A two-semester second-year introductory organic chemistry sequence featuring one semester of accelerated organic chemistry followed by one semester of bioorganic chemistry is described. Assessment data collected over a six-year period reveal that such a course sequence can facilitate student mastery of fundamental organic chemistry in the first…

Polyacetylenes and Cumulenes, Potential Elements for Molecular Machines and Precursors of Carbon Clusters: A Theoretical Study

Czech Academy of Sciences Publication Activity Database

Zahradník, Rudolf; Šroubková, Libuše

2003-01-01

Roč. 86, - (2003), s. 979- 1000 ISSN 0018-019X Institutional research plan: CEZ:AV0Z4040901 Keywords : polyacetylenes * cummulenes * potential elemens Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.861, year: 2003

A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach

Czech Academy of Sciences Publication Activity Database

Pandiyan, B. V.; Kolandaivel, P.; Deepa, Palanisamy

2014-01-01

Roč. 112, č. 12 (2014), s. 1609-1623 ISSN 0026-8976 Institutional support: RVO:61388963 Keywords : hydrogen bond * proton affinity * deprotanation enthalpy * atoms in molecules * chemical shift Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.720, year: 2014

Chemistry and physics

International Nuclear Information System (INIS)

Broerse, J.J.; Barendsen, G.W.; Kal, H.B.; Kogel, A.J. van der

1983-01-01

This book contains the extended abstracts of the contributions of the poster workshop sessions on chemistry and physics of the 7th international congress of radiation research. They cover the following main topics: primary processes in radiation physics and chemistry, general chemistry in radiation chemistry, DNA and model systems in radiation chemistry, molecules of biological interest in radiation chemistry, techniques in radiation chemistry, hot atom chemistry. refs.; figs.; tabs

Abstracts of the 2. Brazilian Meeting on Analytical Chemistry

International Nuclear Information System (INIS)

Curtius, A.J.

1983-01-01

Abstracts of theoretical and experimental works on Qualitative and Quantitative Analytical Chemistry are presented. Among the various analytical techniques used, emphasis is given to: neutron activation analysis, crystal doping and annealing, isotopic tracing, fission tracks detection, atomic absorption spectrophotometry, emission spectroscopy with induced coupled plasma, X-ray diffraction, nuclear magnetic resonance, mass spectrometry, polarography, ion exchange and/or thin-layer chromatography, electrodeposition, potentiometric titration and others. (C.L.B) [pt

Low temperature nitrogen chemistry. Final report

Energy Technology Data Exchange (ETDEWEB)

Glarborg, P.; Dam-Johansen, K.; Kristensen, P.G.; Alzueta, M.; Roejel, H.

1997-04-01

The results of a two tasks program on Natural Gas Reburning are reported. The work involved an experimental and theoretical study of the reburning and hybrid reburning/SNCR chemistry in the 1000-1500 K range. The interactions between hydrocarbon and nitrogen chemistry under fuel-rich conditions were investigated in order to assess the NO{sub x} reduction potential of low temperature reburning. The effect of reburn fuel(carbon monoxide, methane, acetylene, ethylene, ethane, and methane/ethane mixture), temperature, stoichiometry, reactant dilution, reaction time, and inlet NO level were studied. The results indicate a significant NO reduction potential even below 1400 K, but extrapolation to practical conditions are complicated by inadequate knowledge of the detailed chemistry as well as of the effect of mixing. The possibilities of enhancing the conversion to N{sub 2} instead of NO by adding selective reducing agents (hybrid reburning/SNCR) were evaluated. Our results indicate little synergistic effect between reburn and SNCR. The most simple configuration, where the selective reducing agent is injected together with the burnout air, is not expected to be effective, unless the N-agent is injected in form of an aqueous solution. A chemical kinetic model for reburning and reburn/SNCR is listed and can be obtained by e-mail from pgl(commerical at)kt.dtu.dk.(au) 145 refs.

Symmetry-adapted basis sets automatic generation for problems in chemistry and physics

CERN Document Server

Avery, John Scales; Avery, James Emil

2012-01-01

In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed

Fluorescence Correlation Spectroscopy of Spermine-DNA Interactions - Nanostructure and Physical Supramolecular Chemistry of DNA Condensation

Czech Academy of Sciences Publication Activity Database

Kral, Teresa; Langner, M.; Hof, Martin; Adjimatera, N.; Blagbrough, I. S.

2004-01-01

Roč. 98, Supplement (2004), s22-s23 ISSN 0009-2770 Institutional research plan: CEZ:AV0Z4040901 Keywords : fluorescence * nanostructure * DNA condensation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.348, year: 2004

Chemistry of Stable Carbenes and «Green» Technologies

Directory of Open Access Journals (Sweden)

Korotkikh, N.I.

2015-11-01

Full Text Available Brief analysis of fundamental research in the chemistry of stable carbenes and applications in the field of «green» chemistry on their basis carried out at the L.M. Litvinenko Institute of Physical Organic & Coal Chemistry of NAS of Ukraine over the last decade is given. Carbene versions of ester Claisen condensation to form zwitterionic compounds, the Leuckart-Wallach reaction with the autoreduction of carbenoid azolium salts, Hofmann cleavage of aminocarbene insertion products, an induced tandem autotransformation of 1,2,4-triazol-5-ylidenes into 5-amidino-1,2,4-triazoles were found. New carbene reactions of ad dition, deesterification, oxidation and complexation were revealed. Effective methods of obtaining stable carbenes and carbenoids were suggested. New types of carbenes, namely benzimidazolylidenes, superstable conjugated biscarbenes and new types of carbenoids were synthesized. The existence of hypernucleophilic carbenes was theoretically predicted and experimentally confirmed. The prospects of the use of carbenes and their derivatives, in particular, carbene complexes of transition metals in catalysis of organic reactions and the search of biologically active compounds were shown.

Quantum chemistry simulation on quantum computers: theories and experiments.

Science.gov (United States)

Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

2012-07-14

It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

Periodic Operation of Three-Phase Catalytic Reactors

Czech Academy of Sciences Publication Activity Database

Silveston, P.T.; Hanika, Jiří

2005-01-01

Roč. 82, č. 6 (2005), s. 1105-1142 ISSN 0008-4034 Institutional research plan: CEZ:AV0Z4072921 Keywords : three-phase reactors * trickle bed * periodic operation Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 0.574, year: 2005

Relating Functional Groups to the Periodic Table

Science.gov (United States)

Struyf, Jef

2009-01-01

An introduction to organic chemistry functional groups and their ionic variants is presented. Functional groups are ordered by the position of their specific (hetero) atom in the periodic table. Lewis structures are compared with their corresponding condensed formulas. (Contains 5 tables.)

Overview on the history of organofluorine chemistry from the viewpoint of material industry

OpenAIRE

Okazoe, Takashi

2009-01-01

Fluorine (from ?le fluor?, meaning ?to flow?) is a second row element of Group 17 in the periodic table. When bound to carbon it forms the strongest bond in organic chemistry to give organofluorine compounds. The scientific field treating them, organofluorine chemistry, started before elemental fluorine itself was isolated. Applying the fruits in academia, industrial organofluorine chemistry has developed over 80 years via dramatic changes during World War II. Nowadays, it provides various ma...

An overview of KANUPP operating experience in chemistry

International Nuclear Information System (INIS)

Hashmi, T.

2010-01-01

KANUPP is a small CANDU® type PHWR (137MWe), commissioned in 1972 and now operating after life extension (PLEX) since 2004. This paper contains an overview of the plant operating experience in chemistry control over the past year including life extension period. Emphasis is on: Success story; Practices; Future improvements in chemistry programs. Considerable efforts are underway to maintain plant equipment and systems to mitigate the effect of plant ageing. The improvements that have been made at the station are as under: Heat transport system (HTS) chemistry, its effects on construction material; Feed water chemistry on secondary side (considering the condenser leaks). Strict chemistry control is being exercised for the heat transport system (HTS) for its better chemistry control. For short term, the changes are limited to pH adjustments of HTS. This change decreases the rate of thinning of outlet feeders as noted in some CANDUs® due to flow accelerated corrosion (FAC). Water Treatment Plant has been refurbished to get very low total dissolved solids (TDS) de-mineralized water for secondary side systems of the plant. Experience of steam generators flushing before startup, sludge pile analyses mapping, verification of pH from different sampling points of SGs, are the short term mitigating actions to address sludge pile problem in steam generators (SGs). The R and D on HTS and SGs is multifaceted and is aimed at achieving optimum chemistry control. Study is being conducted for improving chemistry control for the material, equipment and systems of the plant. (author)

Enhancing the Chemistry Curriculum, Teaching and Research Capabilities by the Implementation of Fourier Transform NMR Spectroscopy

National Research Council Canada - National Science Library

Yamaguchi, Kenneth

2002-01-01

.... Since the installation and training period, the NMR has been used for a number of courses (Analytical Chemistry, Advanced Inorganic Chemistry, Instrumental Analysis, Student Independent Projects and Undergraduate Research Projects...

Applied radiation chemistry - the present status in the Institute for Nuclear Research Academia Sinica (INRAS)

International Nuclear Information System (INIS)

Nian-yun, L.

1981-01-01

The department of radiation chemistry in INRAS is one of the research centers of radiation chemistry in China. Since its establishment in 1958, basic theoretical and applied radiation chemistry have been extensively studied and promoted. In the field of applied radiation chemistry of polymers, radiation modification of polymeric systems is an important and active branch. Materials such as permselective membranes based on different polymer films have been prepared by means of radiation crosslinking and grafting. Superfine powdered wax, which may be used for the preparation of special lubricating grease of high quality, has been obtained via radiation degradation of PTFE (polytetrafluoroethylene). As for applied organic radiation chemistry, the main technological conditions of preparation of alkane sulfonic acid by radiation sulphoxidation of n-paraffin were optimized and the radiation sensitization effects of halogenated alkane and acetic anhydride on the indicated system were studied. The radiation stability of linear conjugated molecules and the related effects of intra- and intermolecular radiation protection were particularly investigated. These studies are described. (author)

Quantum Chemistry of Solids The LCAO First Principles Treatment of Crystals

CERN Document Server

Evarestov, Robert A

2007-01-01

Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion o...

Students' Levels of Explanations, Models, and Misconceptions in Basic Quantum Chemistry: A Phenomenographic Study

Science.gov (United States)

Stefani, Christina; Tsaparlis, Georgios

2009-01-01

We investigated students' knowledge constructions of basic quantum chemistry concepts, namely atomic orbitals, the Schrodinger equation, molecular orbitals, hybridization, and chemical bonding. Ausubel's theory of meaningful learning provided the theoretical framework and phenomenography the method of analysis. The semi-structured interview with…

From hot atom chemistry to epithermal chemistry

International Nuclear Information System (INIS)

Roessler, K.

2004-01-01

The rise and fall of hot atom chemistry (HAC) over the years from 1934 to 2004 is reviewed. Several applications are discussed, in particular to astrophysics and the interaction of energetic ions and atoms in space. Epithermal chemistry (ETC) is proposed to substitute the old name, since it better fits the energy range as well as the non-thermal and non-equilibrium character of the reactions. ETC also avoids the strong connexion of HAC to nuclear chemistry and stands for the opening of the field to physical chemistry and astrophysics. (orig.)

Mathematical Chemistry

OpenAIRE

Trinajstić, Nenad; Gutman, Ivan

2002-01-01

A brief description is given of the historical development of mathematics and chemistry. A path leading to the meeting of these two sciences is described. An attempt is made to define mathematical chemistry, and journals containing the term mathematical chemistry in their titles are noted. In conclusion, the statement is made that although chemistry is an experimental science aimed at preparing new compounds and materials, mathematics is very useful in chemistry, among other things, to produc...

Embedded Mathematics in Chemistry: A Case Study of Students' Attitudes and Mastery

Science.gov (United States)

Preininger, Anita M.

2017-02-01

There are many factors that shape students' attitudes toward science, technology, engineering and mathematics. This exploratory study of high school students examined the effect of enriching chemistry with math on chemistry students' attitudes toward math and careers involving math. To measure student attitudes, a survey was administered before and after the 18-week chemistry class; results from the chemistry class were compared to survey results from students in an elective science class that did not emphasize mathematics. At the end of the 18-week period, only the chemistry students exhibited more positive views toward their abilities in mathematics and careers that involve mathematics, as compared to their views at the outset of the course. To ensure that chemistry mastery was not hindered by the additional emphasis on math, and that mastery on state end-of-course examinations reflected knowledge acquired during the math-intensive chemistry class, a chemistry progress test was administered at the start and end of the term. This exploratory study suggests that emphasizing mathematical approaches in chemistry may positively influence attitudes toward math in general, as well as foster mastery of chemistry content.

PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

International Nuclear Information System (INIS)

Saïl, K.; Bassou, G.; Gafour, M. H.; Miloua, F.

2015-01-01

Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units (n = 1–11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6–31 G(d, p) level of theory and the Perdew–Burke–Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E gap , V oc , and V bi ) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies (E ex ), the maximal absorption wavelength (λ max ), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs

PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

Energy Technology Data Exchange (ETDEWEB)

Saïl, K., E-mail: sailkari7@yahoo.com; Bassou, G. [Université Djillali Liabès, Laboratoire de Microscopie, Microanalyse de la Matière et Spectroscopie Moléculaire (L2MSM), Faculté des Sciences Exactes (Algeria); Gafour, M. H. [Centre Universitaire Ahmed Zabana de Rélizane, Institut des Sciences Exactes et Sciences de la Nature et de la Vie, Département de Chimie (Algeria); Miloua, F. [Université Djillali Liabès, Laboratoire de Microscopie, Microanalyse de la Matière et Spectroscopie Moléculaire (L2MSM), Faculté des Sciences Exactes (Algeria)

2015-12-15

Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units (n = 1–11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6–31 G(d, p) level of theory and the Perdew–Burke–Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E{sub gap}, V{sub oc}, and V{sub bi}) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies (E{sub ex}), the maximal absorption wavelength (λ{sub max}), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs.

Some perceptions of participants PIBID/Chemistry/UEL about teaching and teacher education

Directory of Open Access Journals (Sweden)

Fabiele Cristiane Dias Broietti

2015-05-01

Full Text Available This study aims to investigate the perception of individuals involved in the Institutional Program of Teaching Initiation Scholarship (PIBID developed at the Chemistry Teaching Course from the State University of Londrina (UEL, in relation to project development. The subproject PIBID/Chemistry/UEL aims to develop learning activities that include reading, contextualization and experimentation to develop scientific knowledge, as well as discussions about the theoretical referential that underlie the research in Science Teaching. From this perspective was proposed and elaborated a questionnaire to high school students, scholars and supervisors participants. Through the results obtained evidenced a growing interest among high school students in relation to the teaching of chemistry, when they experience different activities. The scholars and supervisors was made possible a space for discussion and reflection about the initial and continuing teachers education.

From chemistry to consciousness the legacy of Hans Primas

CERN Document Server

Müller-Herold, Ulrich

2016-01-01

This book reflects on the significant and highly original scientific contributions of Hans Primas. A professor of chemistry at ETH Zurich from 1962 to 1995, Primas continued his research activities until his death in 2014. Over these 50 years and more, he worked on the foundations of nuclear magnetic resonance spectroscopy, contributed to a number of significant issues in theoretical chemistry, helped to clarify central topics in quantum theory and the philosophy of physics, suggested innovative ways of addressing interlevel relations in the philosophy of science, and introduced cutting-edge approaches in the flourishing young field of scientific studies of consciousness. His work in these areas of research and its continuing impact is described by noted experts, colleagues, and collaborators of Primas. All authors contextualize their contributions to facilitate the mutual dialog between these fields.

On the Applicability of the Green Chemistry Principles to Sustainability of Organic Matter on Asteroids

OpenAIRE

Vera M. Kolb

2010-01-01

The connection between astrobiology and green chemistry represents a new approach to sustainability of organic matter on asteroids or similar bodies. Green chemistry is chemistry which is environmentally friendly. One obvious way for chemistry to be green is to use water as a solvent, instead of more toxic organic solvents. Many astrobiological reactions occur in the aqueous medium, for example in the prebiotic soup or during the aqueous alteration period on asteroids. Thus any advances in th...

Pentavalent Uranium Chemistry - Synthetic Pursuit Of A Rare Oxidation State

Energy Technology Data Exchange (ETDEWEB)

Graves, Christopher R [Los Alamos National Laboratory; Kiplinger, Jaqueline L [Los Alamos National Laboratory

2009-01-01

This feature article presents a comprehensive overview of pentavalent uranium systems in non-aqueous solution with a focus on the various synthetic avenues employed to access this unusual and very important oxidation state. Selected characterization data and theoretical aspects are also included. The purpose is to provide a perspective on this rapidly evolving field and identify new possibilities for future developments in pentavalent uranium chemistry.

Ab initio quantum chemistry for combustion

International Nuclear Information System (INIS)

Page, M.; Lengsfield, B.H.

1991-01-01

Advances in theoretical and computational methods, coupled with the rapid development of powerful and inexpensive computers, fuel the current rapid development in computational quantum chemistry (QC). Nowhere is this more evident than in the areas of QC most relevant to combustion: the description of bond breaking and rate phenomena. although the development of faster computers with larger memories has had a major impact on the scope of problems that can be addressed with QC, the development of new theoretical techniques and capabilities is responsible for adding new dimensions in QC and has paved the way for the unification of QC electronic structure calculations with statistical and dynamical models of chemical reactions. These advances will be stressed in this chapter. This paper describes past accomplishments selectively to set the stage for discussion of ideas or techniques that we believe will have significant impact on combustion research. Thus, the focus of the chapter is as much on the future as it is on the past

Using Green Chemistry and Engineering Principles to Design, Assess, and Retrofit Chemical Processes for Sustainability

Science.gov (United States)

The concepts of green chemistry and engineering (GC&E) have been promoted as an effective qualitative framework for developing more sustainable chemical syntheses, processes, and material management techniques. This has been demonstrated by many theoretical and practical cases. I...

Theoretical Background for Predicting the Properties of Petroleum Fluids via Group Contribution Methods

Czech Academy of Sciences Publication Activity Database

Bogdanić, Grozdana; Pavlíček, Jan; Wichterle, Ivan

2012-01-01

Roč. 42, SI (2012), s. 1873-1878 E-ISSN 1877-7058. [International Congress of Chemical and Process Engineering CHISA 2012 and 15th Conference PRES 2012 /20./. Prague, 25.08.2012-29.08.2012] Institutional support: RVO:67985858 Keywords : petroleum fluids * prediction * physico-chemical properties Subject RIV: CF - Physical ; Theoretical Chemistry

Chemistry control challenges in a supercritical water-cooled reactor

International Nuclear Information System (INIS)

Guzonas, David; Tremaine, Peter; Jay-Gerin, Jean-Paul

2009-01-01

control. Because the direct measurement of chemistry parameters under such extreme conditions of temperature, pressure, and radiation fields is difficult, the approach involves a combination of theoretical calculations, chemical models, and experimental work. (orig.)

Standard and hydrazine water chemistry in primary circuit of VVER 440 units

International Nuclear Information System (INIS)

Burclova, J.

1992-01-01

Standard ammonia-potassium-boron water chemistry of 8 units with VVER 440 in CSFR is discussed as well as the corrosion product activity in the coolant during steady state and shut-down period and surface activity, dose rate build-up and occupational radiation exposure. Available data on hydrazine application (USSR, Hungary) indicate the possibility of the radiation field decreasing. Nevertheless the detailed analysis of 55 cycles of operation under standard water chemistry in Czechoslovakia allows to expect the comparable results for both water chemistries. (author)

On precipitation monitoring with theoretical statistical distributions

Science.gov (United States)

Cindrić, Ksenija; Juras, Josip; Pasarić, Zoran

2018-04-01

A common practice in meteorological drought monitoring is to transform the observed precipitation amounts to the standardised precipitation index (SPI). Though the gamma distribution is usually employed for this purpose, some other distribution may be used, particularly in regions where zero precipitation amounts are recorded frequently. In this study, two distributions are considered alongside with the gamma distribution: the compound Poisson exponential distribution (CPE) and the square root normal distribution (SRN). They are fitted to monthly precipitation amounts measured at 24 stations in Croatia in the 55-year-long period (1961-2015). At five stations, long-term series (1901-2015) are available and they have been used for a more detailed investigation. The accommodation of the theoretical distributions to empirical ones is tested by comparison of the corresponding empirical and theoretical ratios of the skewness and the coefficient of variation. Furthermore, following the common approach to precipitation monitoring (CLIMAT reports), the comparison of the empirical and theoretical quintiles in the two periods (1961-1990 and 1991-2015) is examined. The results from the present study reveal that it would be more appropriate to implement theoretical distributions in such climate reports, since they provide better evaluation for monitoring purposes than the current empirical distribution. Nevertheless, deciding on an optimal theoretical distribution for different climate regimes and for different time periods is not easy to accomplish. With regard to Croatian stations (covering different climate regimes), the CPE or SRN distribution could also be the right choice in the climatological practice, in addition to the gamma distribution.

Deep learning for computational chemistry.

Science.gov (United States)

Goh, Garrett B; Hodas, Nathan O; Vishnu, Abhinav

2017-06-15

The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks. Within the last few years, we have seen the transformative impact of deep learning in many domains, particularly in speech recognition and computer vision, to the extent that the majority of expert practitioners in those field are now regularly eschewing prior established models in favor of deep learning models. In this review, we provide an introductory overview into the theory of deep neural networks and their unique properties that distinguish them from traditional machine learning algorithms used in cheminformatics. By providing an overview of the variety of emerging applications of deep neural networks, we highlight its ubiquity and broad applicability to a wide range of challenges in the field, including quantitative structure activity relationship, virtual screening, protein structure prediction, quantum chemistry, materials design, and property prediction. In reviewing the performance of deep neural networks, we observed a consistent outperformance against non-neural networks state-of-the-art models across disparate research topics, and deep neural network-based models often exceeded the "glass ceiling" expectations of their respective tasks. Coupled with the maturity of GPU-accelerated computing for training deep neural networks and the exponential growth of chemical data on which to train these networks on, we anticipate that deep learning algorithms will be a valuable tool for computational chemistry. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Let's Face(book) It: Analyzing Interactions in Social Network Groups for Chemistry Learning

Science.gov (United States)

Rap, Shelley; Blonder, Ron

2016-02-01

We examined how social network (SN) groups contribute to the learning of chemistry. The main goal was to determine whether chemistry learning could occur in the group discourse. The emphasis was on groups of students in the 11th and 12th grades who learn chemistry in preparation for their final external examination. A total of 1118 discourse events were tallied in the different groups. We analyzed the different events that were found in chemistry learning Facebook groups (CLFGs). The analysis revealed that seven types of interactions were observed in the CLFGs: The most common interaction (47 %) dealt with organizing learning (e.g., announcements regarding homework, the location of the next class); learning interactions were observed in 22 % of the posts, and links to learning materials and social interactions constituted about 20 % each. The learning events that were ascertained underwent a deeper examination and three different types of chemistry learning interactions were identified. This examination was based on the theoretical framework of the commognitive approach to learning (Sfard in Thinking as communicating. Cambridge University Press, Cambridge, 2008), which will be explained. The identified learning interactions that were observed in the Facebook groups illustrate the potential of SNs to serve as an additional tool for teachers to advance their students' learning of chemistry.

Industrial chemistry engineering

International Nuclear Information System (INIS)

1993-01-01

This book on industrial chemistry engineering is divided in two parts. The first part deals with industrial chemistry, inorganic industrial chemistry, organic industrial chemistry, analytical chemistry and practical questions. The last parts explain the chemical industry, a unit parts and thermodynamics in chemical industry and reference. It reveals the test subjects for the industrial chemistry engineering with a written examination and practical skill.

Advanced chemistry management system to optimize BWR chemistry control

International Nuclear Information System (INIS)

Maeda, K.; Nagasawa, K.

2002-01-01

BWR plant chemistry control has close relationships among nuclear safety, component reliability, radiation field management and fuel integrity. Advanced technology is required to improve chemistry control [1,3,6,7,10,11]. Toshiba has developed TACMAN (Toshiba Advanced Chemistry Management system) to support BWR chemistry control. The TACMAN has been developed as response to utilities' years of requirements to keep plant operation safety, reliability and cost benefit. The advanced technology built into the TACMAN allows utilities to make efficient chemistry control and to keep cost benefit. TACMAN is currently being used in response to the needs for tools those plant chemists and engineers could use to optimize and identify plant chemistry conditions continuously. If an incipient condition or anomaly is detected at early stage, root causes evaluation and immediate countermeasures can be provided. Especially, the expert system brings numerous and competitive advantages not only to improve plant chemistry reliability but also to standardize and systematize know-how, empirical knowledge and technologies in BWR chemistry This paper shows detail functions of TACMAN and practical results to evaluate actual plant. (authors)

Cation-pi interaction of Ag+ with [6]helicene: An experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Jaklová Dytrtová, Jana; Vaňura, P.; Sýkora, Jan; Církva, Vladimír; Storch, Jan

2015-01-01

Roč. 633, Jul 16 (2015), s. 105-108 ISSN 0009-2614 R&D Projects: GA ČR GP13-21409P; GA ČR GAP207/10/1124 Institutional support: RVO:61388963 ; RVO:67985858 Keywords : circular dichroism * amino acids * gas-phase Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.860, year: 2015

Theoretical insight into the stabilization of triazole fungicides via their interactions with dications

Czech Academy of Sciences Publication Activity Database

Jaklová Dytrtová, Jana; Fanfrlík, Jindřich; Norková, Renáta; Jakl, M.; Hobza, Pavel

2014-01-01

Roč. 359, Feb 1 (2014), s. 38-43 ISSN 1387-3806 R&D Projects: GA ČR GP13-21409P; GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : ESI-MS * DFT * tebuconazole * zinc * cadmium * complex Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.972, year: 2014

The physics and chemistry of dusty plasmas: A laboratory and theoretical investigation

Science.gov (United States)

Whipple, E. C.

1986-01-01

Theoretical work on dusty plasmas was conducted in three areas: collective effects in a dusty plasma, the role of dusty plasmas in cometary atmospheres, and the role of dusty plasmas in planetary atmospheres (particularly in the ring systems of the giant planets). Laboratory investigations consisted of studies of dust/plasma interactions and stimulated molecular excitation and infrared emission by charged dust grains. Also included is a list of current publications.

Current organic chemistry

National Research Council Canada - National Science Library

1997-01-01

Provides in depth reviews on current progress in the fields of asymmetric synthesis, organometallic chemistry, bioorganic chemistry, heterocyclic chemistry, natural product chemistry, and analytical...

Periodic waves in nonlinear metamaterials

International Nuclear Information System (INIS)

Liu, Wen-Jun; Xiao, Jing-Hua; Yan, Jie-Yun; Tian, Bo

2012-01-01

Periodic waves are presented in this Letter. With symbolic computation, equations for monochromatic waves are studied, and analytic periodic waves are obtained. Factors affecting properties of periodic waves are analyzed. Nonlinear metamaterials, with the continuous distribution of the dielectric permittivity obtained, are different from the ones with the discrete distribution. -- Highlights: ► Equations for the monochromatic waves in transverse magnetic polarization have been studied. ► Analytic periodic waves for the equations have been obtained. ► Periodic waves are theoretically presented and studied in the nonlinear metamaterials.

Aquatic Chemistry

International Nuclear Information System (INIS)

Kim, Dong Yeun; Kim, Oh Sik; Kim, Chang Guk; Park, Cheong Gil; Lee, Gwi Hyeon; Lee, Cheol Hui

1987-07-01

This book deals aquatic chemistry, which treats water and environment, chemical kinetics, chemical balance like dynamical characteristic, and thermodynamics, acid-base chemistry such as summary, definition, kinetics, and PH design for mixture of acid-base chemistry, complex chemistry with definition, and kinetics, precipitation and dissolution on summary, kinetics of precipitation and dissolution, and balance design oxidation and resolution with summary, balance of oxidation and resolution.

Combinatorial chemistry

DEFF Research Database (Denmark)

Nielsen, John

1994-01-01

An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds.......An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds....

Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves

Czech Academy of Sciences Publication Activity Database

Matos, I.; Pérez-Mayoral, E.; Soriano, E.; Zukal, Arnošt; Martín-Aranda, R. M.; López-Peinado, A. J.; Fonseca, I.; Čejka, Jiří

2010-01-01

Roč. 161, č. 3 (2010), s. 377-383 ISSN 1385-8947 R&D Projects: GA AV ČR 1QS400400560 Institutional research plan: CEZ:AV0Z40400503 Keywords : pyrazole alkylation * basic mesoporous materials * reaction mechanism Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.074, year: 2010

Forensic Chemistry

Science.gov (United States)

Bell, Suzanne

2009-07-01

Forensic chemistry is unique among chemical sciences in that its research, practice, and presentation must meet the needs of both the scientific and the legal communities. As such, forensic chemistry research is applied and derivative by nature and design, and it emphasizes metrology (the science of measurement) and validation. Forensic chemistry has moved away from its analytical roots and is incorporating a broader spectrum of chemical sciences. Existing forensic practices are being revisited as the purview of forensic chemistry extends outward from drug analysis and toxicology into such diverse areas as combustion chemistry, materials science, and pattern evidence.

Students' Perceptions of a Project-Based Organic Chemistry Laboratory Environment: A Phenomenographic Approach

Science.gov (United States)

Burrows, Nikita L.; Nowak, Montana K.; Mooring, Suazette R.

2017-01-01

Students can perceive the laboratory environment in a variety of ways that can affect what they take away from the laboratory course. This qualitative study characterizes undergraduate students' perspectives of a project-based Organic Chemistry laboratory using the theoretical framework of phenomenography. Eighteen participants were interviewed in…

Fief and Benefice Feudalism. Two Types of Academic Autonomy in US Chemistry

Science.gov (United States)

Wieczorek, Oliver; Beyer, Stephanie; Münch, Richard

2017-01-01

In this article, we apply Max Weber's ideal types of fief and benefice feudalism to elite and non-elite chemistry departments in the USA. We develop a theoretical analogy of academic feudalism in regard to three dimensions: power relations, engagement with companies, and the impact of structural changes on the autonomy of scholars. We use a mixed…

Technical Basis for Water Chemistry Control of IGSCC in Boiling Water Reactors

Science.gov (United States)

Gordon, Barry; Garcia, Susan

Boiling water reactors (BWRs) operate with very high purity water. However, even the utilization of near theoretical conductivity water cannot prevent intergranular stress corrosion cracking (IGSCC) of sensitized stainless steel, wrought nickel alloys and nickel weld metals under oxygenated conditions. IGSCC can be further accelerated by the presence of certain impurities dissolved in the coolant. The goal of this paper is to present the technical basis for controlling various impurities under both oxygenated, i.e., normal water chemistry (NWC) and deoxygenated, i.e., hydrogen water chemistry (HWC) conditions for mitigation of IGSCC. More specifically, the effects of typical BWR ionic impurities (e.g., sulfate, chloride, nitrate, borate, phosphate, etc.) on IGSCC propensities in both NWC and HWC environments will be discussed. The technical basis for zinc addition to the BWR coolant will also provided along with an in-plant example of the most severe water chemistry transient to date.

Invariance of the carbonate chemistry of the South China Sea from the glacial period to the Holocene and its implications to the Pacific Ocean carbonate system

Science.gov (United States)

Luo, Yiming; Kienast, Markus; Boudreau, Bernard P.

2018-06-01

Substantial and correlated changes in marine carbonate (CaCO3) content of oceanic sediments commonly accompany the transitions from cold glacial periods to warm interglacial periods. The South China Sea (SCS) is said to be ocean-dominated at depth, and its CaCO3 records should reflect and preserve the effects of changes in the carbonate chemistry of the (western) Pacific Ocean. Using published and newly acquired CaCO3 data and a model for carbonate compensation dynamics, we show that a significant change with respect to carbonate saturation is unlikely to have occurred in the SCS during the last glacial-interglacial transition. Instead, the results from a carbonate deposition model argue that the saturation state of the SCS was largely invariant; a separate diagenetic model argues that changes in sediment CaCO3 content can be explained by alterations in lithogenic input. In turn, this could indicate that the carbonate ion concentration of the (western) Pacific at depths shallower than the sill to the SCS (ca. 2,400 m) has not changed appreciably between the last glacial period and the present interglacial.

Halogen bonded complexes between volatile anaeshetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study

Czech Academy of Sciences Publication Activity Database

Zierkiewicz, W.; Wieczorek, R.; Hobza, Pavel; Michalska, D.

2011-01-01

Roč. 13, č. 11 (2011), s. 5105-5113 ISSN 1463-9076 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : halogen bond * anaesthetics * ab initio calculation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.573, year: 2011

Theoretical investigation of site-specific characteristics of CO adsorption complexes in the Li+-FER zeolite

Czech Academy of Sciences Publication Activity Database

Nachtigall, Petr; Bulánek, R.

2006-01-01

Roč. 307, č. 1 (2006), s. 118-127 ISSN 0926-860X R&D Projects: GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : adsorption * spectroscopy * DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.630, year: 2006

Lithium ionophore VIII as an extraordinarily effective receptor for the strontium cation: Experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Novák, Vít; Vaňura, P.; Bouř, Petr

2014-01-01

Roč. 1061, Mar 5 (2014), s. 110-113 ISSN 0022-2860 Institutional support: RVO:61388963 Keywords : strontium cation * lithium ionophore VIII * complexation * extraction and stability constants * DFT calculations * structures Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.602, year: 2014

Bad chemistry

OpenAIRE

Petsko, Gregory A

2004-01-01

General chemistry courses haven't changed significantly in forty years. Because most basic chemistry students are premedical students, medical schools have enormous influence and could help us start all over again to create undergraduate chemistry education that works.

EPRI PWR primary water chemistry guidelines revision

International Nuclear Information System (INIS)

McElrath, Joel; Fruzzetti, Keith

2014-01-01

EPRI periodically updates the PWR Primary Water Chemistry Guidelines as new information becomes available and as required by NEI 97-06 (Steam Generator Program Guidelines) and NEI 03-08 (Guideline for the Management of Materials Issues). The last revision of the PWR water chemistry guidelines identified an optimum primary water chemistry program based on then-current understanding of research and field information. This new revision provides further details with regard to primary water stress corrosion cracking (PWSCC), fuel integrity, and shutdown dose rates. A committee of industry experts, including utility specialists, nuclear steam supply system (NSSS) and fuel vendor representatives, Institute of Nuclear Power Operations (INPO) representatives, consultants, and EPRI staff collaborated in reviewing the available data on primary water chemistry, reactor water coolant system materials issues, fuel integrity and performance issues, and radiation dose rate issues. From the data, the committee updated the water chemistry guidelines that all PWR nuclear plants should adopt. The committee revised guidance with regard to optimization to reflect industry experience gained since the publication of Revision 6. Among the changes, the technical information regarding the impact of zinc injection on PWSCC initiation and dose rate reduction has been updated to reflect the current level of knowledge within the industry. Similarly, industry experience with elevated lithium concentrations with regard to fuel performance and radiation dose rates has been updated to reflect data collected to date. Recognizing that each nuclear plant owner has a unique set of design, operating, and corporate concerns, the guidelines committee has retained a method for plant-specific optimization. Revision 7 of the Pressurized Water Reactor Primary Water Chemistry Guidelines provides guidance for PWR primary systems of all manufacture and design. The guidelines continue to emphasize plant

An experimental and theoretical vibrational study of interaction of adenine and thymine with artificial seawaters: A prebiotic chemistry experiment.

Science.gov (United States)

Anizelli, Pedro R; Baú, João P T; Nabeshima, Henrique S; da Costa, Marcello F; de Santana, Henrique; Zaia, Dimas A M

2014-05-21

Nucleic acid bases play important roles in living beings. Thus, their interaction with salts the prebiotic Earth could be an important issue for the understanding of origin of life. In this study, the effect of pH and artificial seawaters on the structure of adenine and thymine was studied via parallel determinations using FT-IR, Raman spectroscopy and theoretical calculations. Thymine and adenine lyophilized in solutions at basic and acidic conditions showed characteristic bands of the enol-imino tautomer due to the deprotonation and the hydrochloride form due to protonation, respectively. The interaction of thymine and adenine with different seawaters representative of different geological periods on Earth was also studied. In the case of thymine a strong interaction with Sr(2+) promoted changes in the Raman and infrared spectra. For adenine changes in infrared and Raman spectra were observed in the presence of salts from all seawaters tested. The experimental results were compared to theoretical calculations, which showed structural changes due to the presence of ions Na(+), Mg(2+), Ca(2+) and Sr(2+) of artificial seawaters. For thymine the bands arising from C4=C5 and C6=O stretching were shifted to lower values, and for adenine, a new band at 1310cm(-1) was observed. The reactivity of adenine and thymine was studied by comparing changes in nucleophilicity and energy of the HOMO orbital. Copyright © 2014 Elsevier B.V. All rights reserved.

Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

Czech Academy of Sciences Publication Activity Database

Pulido, Maria Angeles; Nachtigall, Petr

2009-01-01

Roč. 11, č. 9 (2009), s. 1447-1458 ISSN 1463-9076 R&D Projects: GA ČR GA203/06/0324; GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : zeolites * deNOx * DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.116, year: 2009

Extending atomistic scale chemistry to mesoscale model of condensed-phase deflagration

Science.gov (United States)

Joshi, Kaushik; Chaudhuri, Santanu

2017-01-01

Predictive simulations connecting chemistry that follow the shock or thermal initiation of energetic materials to subsequent deflagration or detonation events is currently outside the realm of possibilities. Molecular dynamics and first-principles based dynamics have made progress in understanding reactions in picosecond to nanosecond time scale. Results from thermal ignition of different phases of RDX show a complex reaction network and emergence of a deterministic behavior for critical temperature before ignition and hot spot growth rates. The kinetics observed is dependent on the hot spot temperature, system size and thermal conductivity. For cases where ignition is observed, the incubation period is dominated by intermolecular and intramolecular hydrogen transfer reactions. The gradual temperature and pressure increase in the incubation period is accompanied by accumulation of heavier polyradicals. The challenge of connecting such chemistry in mesoscale simulations remain in reducing the complexity of chemistry. The hot spot growth kinetics in RDX grains and interfaces is an important challenge for reactive simulations aiming to fill in the gaps in our knowledge in the nanoseconds to microseconds time scale. The results discussed indicate that the mesoscale chemistry may include large polyradical molecules in dense reactive mix reaching an instability point at certain temperatures and pressures.

Material chemistry and process

International Nuclear Information System (INIS)

1999-11-01

The contents of this book are purpose of investigation, system of investigation, summary of investigation characteristic of this investigation, way to read the result table on prediction of investigation, object of investigation, important research and investigation fields, period of realizable prediction, cause of the obstacle for realization, propel way for studying and development, means of policy, comparison identical and similar task with the last time, illustration of future world in 2025 the result of investigation on material and the result of investigation on chemistry and process.

An approach to teaching general chemistry II that highlights the interdisciplinary nature of science.

Science.gov (United States)

Sumter, Takita Felder; Owens, Patrick M

2011-01-01

The need for a revised curriculum within the life sciences has been well-established. One strategy to improve student preparation in the life sciences is to redesign introductory courses like biology, chemistry, and physics so that they better reflect their disciplinary interdependence. We describe a medically relevant, context-based approach to teaching second semester general chemistry that demonstrates the interdisciplinary nature of biology and chemistry. Our innovative method provides a model in which disciplinary barriers are diminished early in the undergraduate science curriculum. The course is divided into three principle educational modules: 1) Fundamentals of General Chemistry, 2) Medical Approaches to Inflammation, and 3) Neuroscience as a connector of chemistry, biology, and psychology. We accurately anticipated that this modified approach to teaching general chemistry would enhance student interest in chemistry and bridge the perceived gaps between biology and chemistry. The course serves as a template for context-based, interdisciplinary teaching that lays the foundation needed to train 21st century scientists. Copyright © 2010 Wiley Periodicals, Inc.

Non-thermally activated chemistry

International Nuclear Information System (INIS)

Stiller, W.

1987-01-01

The subject is covered under the following headings: state-of-the art of non-thermally activated chemical processes; basic phenomena in non-thermal chemistry including mechanochemistry, photochemistry, laser chemistry, electrochemistry, photo-electro chemistry, high-field chemistry, magneto chemistry, plasma chemistry, radiation chemistry, hot-atom chemistry, and positronium and muonium chemistry; elementary processes in non-thermal chemistry including nuclear chemistry, interactions of electromagnetic radiations, electrons and heavy particles with matter, ionic elementary processes, elementary processes with excited species, radicalic elementary processes, and energy-induced elementary processes on surfaces and interfaces; and comparative considerations. An appendix with historical data and a subject index is given. 44 figs., 41 tabs., and 544 refs

Combined volumetric, infrared spectroscopic and theoretical investigation of CO(2) adsorption on Na-A zeolite

Czech Academy of Sciences Publication Activity Database

Zukal, Arnošt; Areán, C. O.; Delgado, M. R.; Nachtigall, P.; Pulido, A.; Mayerová, Jana; Čejka, Jiří

2011-01-01

Roč. 146, 1-3 (2011), s. 97-105 ISSN 1387-1811 R&D Projects: GA ČR GA203/08/0604 Institutional research plan: CEZ:AV0Z40400503 Keywords : Na-A-zeolite * carbon dioxide * adsorption Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.285, year: 2011

AERE Harwell Applied Chemistry Division unclassified progress report and bibliography for the period 1st April 1975 to 31st March 1976

International Nuclear Information System (INIS)

1976-08-01

The Progress Report is under the headings: Analytical Chemistry Group, Actinide Analysis Group, Applied Electrochemistry Group, Nuclear Fuels Group, Solid State Chemistry Group, Separation Processes Group, list of unclassified publications. (U.K.)

Green chemistry: A tool in Pharmaceutical Chemistry

OpenAIRE

Smita Talaviya; Falguni Majumdar

2012-01-01

Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces or eliminates the use or generation of hazardous substances in all steps of particular synthesis or process. Chemists and medicinal scientists can greatly reduce the risk to human health and the environment by following all the valuable principles of green chemistry. The most simple and direct way to apply green chemistry in pharmaceut...

Inkjet printing for biosensor fabrication: combining chemistry and technology for advanced manufacturing.

Science.gov (United States)

Li, Jia; Rossignol, Fabrice; Macdonald, Joanne

2015-06-21

Inkjet printing is emerging at the forefront of biosensor fabrication technologies. Parallel advances in both ink chemistry and printers have led to a biosensor manufacturing approach that is simple, rapid, flexible, high resolution, low cost, efficient for mass production, and extends the capabilities of devices beyond other manufacturing technologies. Here we review for the first time the factors behind successful inkjet biosensor fabrication, including printers, inks, patterning methods, and matrix types. We discuss technical considerations that are important when moving beyond theoretical knowledge to practical implementation. We also highlight significant advances in biosensor functionality that have been realised through inkjet printing. Finally, we consider future possibilities for biosensors enabled by this novel combination of chemistry and technology.

An ideal teaching program of nuclear chemistry in the undergraduate chemistry curriculum

International Nuclear Information System (INIS)

Uenak, T.

2009-01-01

It is well known that several reports on the common educational problems of nuclear chemistry have been prepared by certain groups of experts from time to time. According to very important statements in these reports, nuclear chemistry and related courses generally do not take sufficient importance in undergraduate chemistry curricula and it was generally proposed that nuclear chemistry and related courses should be introduced into undergraduate chemistry curricula at universities worldwide. Starting from these statements, an ideal program in an undergraduate chemistry curriculum was proposed to be introduced into the undergraduate chemistry program at the Department of Chemistry, Ege University, in Izmir, Turkey during the regular updating of the chemistry curriculum. Thus, it has been believed that this Department of Chemistry has recently gained an ideal teaching program in the field of nuclear chemistry and its applications in scientific, industrial, and medical sectors. In this contribution, the details of this program will be discussed. (author)

Nuclear chemistry, the MET Lab, and Nathan Sugarman - A retrospective

International Nuclear Information System (INIS)

Steinberg, E.P.

1991-01-01

The evolution of nuclear chemistry will be traced briefly, with special emphasis on the exciting and highly productive period of the war-time Metallurgical Laboratory from 1942 to 1946. In particular, the Fission Product Radiochemistry section at The University of Chicago, which underwent sequential fissions of its own to Oak Ridge and Los Alamos, will provide a major focus. The post-war spread of nuclear chemistry throughout the country and the establishment of the National Laboratories provided the setting for the Golden Age of the field. Throughout this period, the personality and character of Nathan Sugarman was clearly evident. Whether as teacher, researcher, colleague, critic, counselor, friend, or acquaintance, Sug's intelligence, warmth, humor, high standards, and quiet leadership make a lasting impression on a generation of nuclear chemists

The chemistry of PET imaging with zirconium-89.

Science.gov (United States)

Dilworth, Jonathan R; Pascu, Sofia I

2018-04-23

This Tutorial Review aims to provide an overview of the use of zirconium-89 complexes in biomedical imaging. Over the past decade there have been many new papers in this field, ranging from chemistry through to preclinical and clinical applications. Here we attempt to summarise the main developments that have occurred in this period. The primary focus is on coordination chemistry but other aspects such as isotope production, isotope properties, handling and radiochemical techniques and characterisation of cold and labelled complexes are included. Selected results from animal and human clinical studies are presented in the context of the stabilities and properties of the labelled bioconjugates.

Intramolecular Hydroalkoxylation of Non-Activated C=C Bonds Catalysed by Zeolites: An Experimental and Theoretical Study

Czech Academy of Sciences Publication Activity Database

Pérez-Mayoral, E.; Matos, I.; Nachtigall, P.; Položij, M.; Fonseca, I.; Vitvarová, Dana; Čejka, Jiří

2013-01-01

Roč. 6, č. 6 (2013), s. 1021-1030 ISSN 1864-5631 R&D Projects: GA ČR GBP106/12/G015 Institutional support: RVO:61388955 Keywords : cyclization * density functional calculations * heterogeneous catalysis Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 7.117, year: 2013

BWR Water Chemistry Guidelines: 1993 Revision, Normal and hydrogen water chemistry

International Nuclear Information System (INIS)

Karlberg, G.; Goddard, C.; Fitzpatrick, S.

1994-02-01

The goal of water chemistry control is to extend the operating life of the reactor and rector coolant system, balance-of-plant components, and turbines while simultaneously controlling costs to safeguard the continued economic viability of the nuclear power generation investment. To further this goal an industry committee of chemistry personnel prepared guidelines to identify the benefits, risks, and costs associated with water chemistry in BWRs and to provide a template for an optimized water chemistry program. This document replaces the BWR Normal Water Chemistry Guidelines - 1986 Revision and the BWR Hydrogen Water Chemistry Guidelines -- 1987 Revision. It expands on the previous guidelines documents by covering the economic implications of BWR water chemistry control

Experimental and Theoretical Investigation of the Aromatic-Aromatic Interaction in Isolated Capped Dipeptides

Czech Academy of Sciences Publication Activity Database

Gloaguen, E.; Valdés, H.; Pagliarulo, F.; Pollet, R.; Tardivel, B.; Hobza, Pavel; Piuzzi, F.; Mons, M.

2010-01-01

Roč. 114, č. 9 (2010), s. 2973-2982 ISSN 1089-5639 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : aromatic residues interactions * Ac-Phe-Phe-NH2 dipeptides * Ac-Phe-D-Phe-NH2 dipeptides * correlated ab initio calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.732, year: 2010

Fundamentals of nuclear chemistry

International Nuclear Information System (INIS)

Majer, V.

1982-01-01

The author of the book has had 25 years of experience at the Nuclear Chemistry of Prague Technical University. In consequence, the book is intended as a basic textbook for students of this field. Its main objectives are an easily understandable presentation of the complex subject and in spite of the uncertainty which still characterizes the definition and subjects of nuclear chemistry - a systematic classification and logical structure. Contents: 1. Introduction (history and definition); 2. General nuclear chemistry (physical fundamentals, hot atom chemistry, interaction of nuclear radiation with matter, radioactive elements, isotope effects, isotope exchange, chemistry of radioactive trace elements); 3. Methods of nuclear chemistry of nuclear chemistry (radiochemical methods, activation, separation and enrichment chemistry); 4. Preparative nuclear chemistry (isotope production, labelled compounds); 5. Analytival nuclear chemistry; 6. Applied nuclear chemistry (isotope applications in general physical and analytical chemistry). The book is supplemented by an annex with tables, a name catalogue and a subject index which will facilitate access to important information. (RB) [de

The GEOS Chemistry Climate Model: Comparisons to Satellite Data

Science.gov (United States)

Stolarski, R. S.; Douglass, A. R.

2008-05-01

The Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) has been developed by combining the atmospheric chemistry and transport modules developed over the years at Goddard and the GEOS general circulation model, also developed at Goddard. We will compare model simulations of ozone, and the minor constituents that affect ozone, for the period around 1980 with newly released revised data from the Limb Infrared Monitor of the Stratosphere (LIMS) instrument on Nimbus 4. We will also compare model simulations for the period of the early 2000s with the data from the Microwave Limb Sounder (MLS) and the High Resolution Dynamic Limb Sounder (HRDLS) on the Aura satellite. We will use these comparisons to examine the performance of the model for the present atmosphere and for the change that has occurred during the last 2 decades of ozone loss due to chlorine and bromine compounds released from chlorofluorocarbons and halons.

Scientific Information Analysis of Chemistry Dissertations Using Thesaurus of Chemistry

Directory of Open Access Journals (Sweden)

Taghi Rajabi

2017-09-01

Full Text Available : Concept maps of chemistry can be obtained from thesaurus of chemistry. Analysis of information in the field of chemistry is done at graduate level, based on comparing and analyzing chemistry dissertations by using these maps. Therefore, the use of thesaurus for analyzing scientific information is recommended. Major advantage of using this method, is that it is possible to obtain a detailed map of all academic researches across all branches of science. The researches analysis results in chemical science can play a key role in developing strategic research policies, educational programming, linking universities to industries and postgraduate educational programming. This paper will first introduce the concept maps of chemistry. Then, emerging patterns from the concept maps of chemistry will be used to analyze the trend in the academic dissertations in chemistry, using the data collected and stored in our database at Iranian Research Institute for Information Science and Technology (IranDoc over the past 10 years (1998-2009.

Benchmark Theoretical and Experimental Study on N-15 NMR Shifts of Oxidatively Damaged Guanine

Czech Academy of Sciences Publication Activity Database

Dračínský, Martin; Šála, Michal; Klepetářová, Blanka; Šebera, Jakub; Fukal, Jiří; Holečková, Veronika; Tanaka, Y.; Nencka, Radim; Sychrovský, Vladimír

2016-01-01

Roč. 120, č. 5 (2016), s. 915-925 ISSN 1520-6106 R&D Projects: GA ČR GA13-27676S; GA ČR GA15-11223S Institutional support: RVO:61388963 Keywords : NMR spectroscopy * DFT calculations * oxidatively damaged guanine * hOGG1 Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.177, year: 2016

Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid

Czech Academy of Sciences Publication Activity Database

Paulson, L. O.; Kaminský, Jakub; Anderson, D. T.; Bouř, Petr; Kubelka, J.

2010-01-01

Roč. 6, č. 3 (2010), s. 817-827 ISSN 1549-9618 R&D Projects: GA ČR GA202/07/0732; GA AV ČR IAA400550702 Grant - others:CAREER(US) 0846140; AV ČR(CZ) M200550902 Institutional research plan: CEZ:AV0Z40550506 Keywords : dipole moments * theoretical modelling * vibrational averaging Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.138, year: 2010

Surface organization of aqueous MgCl2 and application to atmospheric marine aerosol chemistry

Czech Academy of Sciences Publication Activity Database

Casillas-Ituarte, N. N.; Callahan, K. M.; Tang, CH. Y.; Chen, X.; Roeselová, Martina; Tobias, D. J.; Allen, H. C.

2010-01-01

Roč. 107, č. 15 (2010), s. 6616-6621 ISSN 0027-8424 R&D Projects: GA MŠk LC512; GA MŠk ME09064 Institutional research plan: CEZ:AV0Z40550506 Keywords : magnesium chloride * fatty acid * air/aqueous interface Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.771, year: 2010

From the Mendeleev periodic table to particle physics and back to the periodic table

International Nuclear Information System (INIS)

Kibler, Maurice R.

2006-11-01

We briefly describe in this paper the passage from Mendeleev's chemistry (1869) to atomic physics (in the 1900's), nuclear physics (in the 1932's) and particle physics (from 1953 to 2006). We show how the consideration of symmetries, largely used in physics since the end of the 1920's, gave rise to a new format of the periodic table in the 1970's. More specifically, this paper is concerned with the application of the group SO(4,2)xSU(2) to the periodic table of chemical elements. It is shown how the Madelung rule of the atomic shell model can be used for setting up a periodic table that can be further rationalized via the group SO(4,2)xSU(2) and some of its subgroups. Qualitative results are obtained from this nonstandard table. (author)

Ecological periodic tables: In principle and practice - Janury 2012

Science.gov (United States)

The chemical periodic table, the Linnaean system of classification and the Hertzsprung-Russell diagram are iconic information organizing structures in chemistry, biology and astronomy, respectively, because they are simple, exceptionally useful and they foster the expansion of sc...

Variation Theory: A Theory of Learning and a Useful Theoretical Framework for Chemical Education Research

Science.gov (United States)

Bussey, Thomas J.; Orgill, MaryKay; Crippen, Kent J.

2013-01-01

Instructors are constantly baffled by the fact that two students who are sitting in the same class, who have access to the same materials, can come to understand a particular chemistry concept differently. Variation theory offers a theoretical framework from which to explore possible variations in experience and the resulting differences in…

The chemistry of transactinide elements. Experimental achievements and perspectives

International Nuclear Information System (INIS)

Schaedel, M.

2002-01-01

The chemistry of transactinides and superheavy elements has reached element 108. Preparations are under way to leap to element 112 and beyond. This development, its current status and future perspectives are reviewed from an experimental point of view. The atom-at-a-time situation of transactinide chemistry is briefly outlines. Experimental techniques and important results enlightening the chemical properties of elements 104 through 108 are presented in an exemplary way with emphasis on the aqueous chemistry of the lighter ones. From the results of these experiments it is justified to place these elements in the Periodic Table of the Elements into groups 4 through 8, respectively. However, strongly due to the influence of relativistic effects, it is no longer possible to deduce detailed chemical properties of these superheavy elements from this position. Perspectives for future research programs are given. (author)

There is Much More to Mendeleev's Periodic Table Than Meets the ...

Indian Academy of Sciences (India)

There is Much More to Mendeleev's Periodic. Table Than Meets the Eye. S Vatsala is at. Department of. Chemistry, Providence. College, University of. Calicnt. S Vatsala. Recognition of periodic trends in the properties of ele- ments is important for understanding and predicting the role of trace metals in biology. Introduction.

An Alternate Graphical Representation of Periodic table of Chemical Elements

OpenAIRE

Abubakr, Mohd

2009-01-01

Periodic table of chemical elements symbolizes an elegant graphical representation of symmetry at atomic level and provides an overview on arrangement of electrons. It started merely as tabular representation of chemical elements, later got strengthened with quantum mechanical description of atomic structure and recent studies have revealed that periodic table can be formulated using SO(4,2)* SU(2) group. IUPAC, the governing body in Chemistry, doesn't approve any periodic table as a standard...

Effect from Hyperbolic Law in Periodic Table of Elements

Directory of Open Access Journals (Sweden)

Khazan A.

2007-04-01

Full Text Available Hyperbola curves Y = K/X and Y = ( mx + n / ( px + q at determination of the upper limit of the Periodic System have been studied. Their interdependence is shown by the example of mathematical calculations in chemistry.

Exploration of fluorine chemistry at the multidisciplinary interface of chemistry and biology.

Science.gov (United States)

Ojima, Iwao

2013-07-05

Over the last three decades, my engagement in "fluorine chemistry" has evolved substantially because of the multidisciplinary nature of the research programs. I began my research career as a synthetic chemist in organometallic chemistry and homogeneous catalysis directed toward organic synthesis. Then, I was brought into a very unique world of "fluorine chemistry" in the end of 1970s. I started exploring the interface of fluorine chemistry and transition metal homogeneous catalysis first, which was followed by amino acids, peptides, and peptidomimetics for medicinal chemistry. Since then, I have been exploring the interfaces of fluorine chemistry and multidisciplinary fields of research involving medicinal chemistry, chemical biology, cancer biology, and molecular imaging. This perspective intends to cover my fruitful endeavor in the exploration of fluorine chemistry at the multidisciplinary interface of chemistry and biology in a chronological order to show the evolution of my research interest and strategy.

Nuclear chemistry

International Nuclear Information System (INIS)

Vertes, A.; Kiss, I.

1987-01-01

This book is an introduction to the application of nuclear science in modern chemistry. The first group of chapters discuss the basic phenomena and concepts of nuclear physics with emphasis on their relation to chemical problems, including the main properties and the composition of atomic nuclei, nuclear reactions, radioactive decay and interactions of radiation with matter. These chapters provide the basis for understanding the following chapters which encompass the wide scope of nuclear chemistry. The methods of the investigation of chemical structure based on the interaction of nuclear radiation with matter including positronium chemistry and other exotic atoms is elaborated in particular detail. Separate chapters are devoted to the use of radioactive tracers, the chemical consequences of nuclear processes (i.e. hot atom chemistry), radiation chemistry, isotope effects and their applications, and the operation of nuclear reactors

Nuclear chemistry

International Nuclear Information System (INIS)

Vertes, A.; Kiss, I.

1987-01-01

This book is an introduction to the application of nuclear science in modern chemistry. The first group of chapters discuss the basic phenomena and concepts of nuclear physics with emphasis on their relation to chemical problems, including the main properties and the composition of atomic nuclei, nuclear reactions, radioactive decay and interactions of radiation with matter. These chapters provide the basis for understanding the following chapters which encompass the wide scope of nuclear chemistry. The methods of the investigation of chemical structure based on the interaction of nuclear radiation with matter including positronium chemistry and other exotic atoms is elaborated in particular detail. Separate chapters are devoted to the use of radioactive tracers, the chemical consequences of nuclear processes (i.e. hot atom chemistry), radiation chemistry, isotope effects and their applications, and the operation of nuclear reactors. (Auth.)

Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

Czech Academy of Sciences Publication Activity Database

Vlček, L.; Uhlík, F.; Moučka, F.; Nezbeda, Ivo; Chialvo, L.

2015-01-01

Roč. 119, č. 3 (2015), s. 488-500 ISSN 1089-5639 Institutional support: RVO:67985858 Keywords : monte-carlo simulations * molecular-dynamic simulations * classical drude oscillators Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.883, year: 2015

Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

Energy Technology Data Exchange (ETDEWEB)

Bertoni, Colleen [Iowa State Univ., Ames, IA (United States)

2016-12-17

Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactions methods, analytic gradients, and taking advantage of new hardware.

Sleep-induced periodic breathing and apnea: a theoretical study.

Science.gov (United States)

Khoo, M C; Gottschalk, A; Pack, A I

1991-05-01

To elucidate the mechanisms that lead to sleep-disordered breathing, we have developed a mathematical model that allows for dynamic interactions among the chemical control of respiration, changes in sleep-waking state, and changes in upper airway patency. The increase in steady-state arterial PCO2 accompanying sleep is shown to be inversely related to the ventilatory response to CO2. Chemical control of respiration becomes less stable during the light stage of sleep, despite a reduction in chemoresponsiveness, due to a concomitant increase in "plant gain" (i.e., responsiveness of blood gases to ventilatory changes). The withdrawal of the "wakefulness drive" during sleep onset represents a strong perturbation to respiratory control: higher magnitudes and rates of withdrawal of this drive favor instability. These results may account for the higher incidence of periodic breathing observed during light sleep and sleep onset. Periodic ventilation can also result from repetitive alternations between sleep onset and arousal. The potential for instability is further compounded if the possibility of upper airway occlusion is also included. In systems with high controller gains, instability is mediated primarily through chemoreflex overcompensation. However, in systems with depressed chemoresponsiveness, rapid sleep onset and large blood gas fluctuations trigger repetitive episodes of arousal and hyperpnea alternating with apneas that may or may not be obstructive. Between these extremes, more complex patterns can arise from the interaction between chemoreflex-mediated oscillations of shorter-cycle-duration (approximately 36 s) and longer-wavelength (approximately 60-80 s) state-driven oscillations.

Сombination of Knowledge of Mathematics and Chemistry in the Study of the Theme “Water Dissociation. Power of Hydrogen” in the Inorganic Chemistry Course

OpenAIRE

Melnyk, D. O.

2014-01-01

The aim of this work was to show effective and convenient way of studying the theme “Water Dissociation. Power of Hydrogen” and facilitate the new material perception by students of pharmaceutical faculty using knowledge of mathematics and chemistry. The correct calculation of pH and ions concentration in solution is necessary for complete perception of the theoretical bases of many disciplines. Using such approach in the study of this theme increases the student's ability to solve the proble...

Analytical Chemistry as Methodology in Modern Pure and Applied Chemistry

OpenAIRE

Honjo, Takaharu

2001-01-01

Analytical chemistry is an indispensable methodology in pure and applied chemistry, which is often compared to a foundation stone of architecture. In the home page of jsac, it is said that analytical chemistry is a learning of basic science, which treats the development of method in order to get usefull chemical information of materials by means of detection, separation, and characterization. Analytical chemistry has recently developed into analytical sciences, which treats not only analysis ...

Periodic table of elements

International Nuclear Information System (INIS)

Fluck, E.; Heumann, K.G.

1985-01-01

Following a recommendation by the International Union for Pure and Applied Chemistry (IUPAC), the groups of the periodic table shall be numbered from 1 to 18, instead of I to VIII as before. The recommendations has been approved of by the Committee on Nomenclature of the American Chemical Society. The new system abandons the distinction between main groups (a) and auxiliary groups (b), which in the past frequently has been the reason for misunderstandings between European and American chemists, due to different handling. The publishing house VCH Verlagsgesellschaft recently produced a new periodic table that shows the old and the new numbering system together at a glance, so that chemists will have time to get familiar with the new system. In addition the new periodic table represents an extensive data compilation arranged by elements. The front page lists the chemical properties of elements, the back page their physical properties. (orig./EF) [de

Fundamentals of nuclear chemistry

International Nuclear Information System (INIS)

Majer, K.

1982-01-01

The textbook is a Czech-to-German translation of the second revised edition and covers the subject under the headings: general nuclear chemistry, methods of nuclear chemistry, preparative nuclear chemistry, analytical nuclear chemistry, and applied chemistry. The book is especially directed to students

Quantum Chemistry beyond Born–Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study

Czech Academy of Sciences Publication Activity Database

Veis, Libor; Višňák, Jakub; Nishizawa, H.; Nakai, H.; Pittner, Jiří

2016-01-01

Roč. 116, č. 18 (2016), s. 1328-1336 ISSN 0020-7608 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : Born-Oppenheimer approximation * nuclear orbital plus molecular orbital method * phase estimation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.920, year: 2016

meso-Octamethylcalix[4]pyrrole as an effective macrocyclic receptor for the univalent thallium cation in the gas phase: Experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Polášek, Miroslav; Makrlík, E.; Kvíčala, J.; Křížová, Věra; Vaňura, P.

Roč. 1153 ( 2018 ), s. 78-84 ISSN 0022-2860 R&D Projects: GA MŠk CZ.1.05/3.2.00/08.0144 Grant - others:GA MŠk(CZ) 20/2015; GA MŠk(CZ) LM2010005 Institutional support: RVO:61388955 Keywords : Thallium cation * meso-Octamethylcalix[4]pyrrole * Complexation * DFT calculations * Structures Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.753, year: 2016

Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives

NARCIS (Netherlands)

Dr. Remko, M.; Swart, M.; Bickelhaupt, F.M.

2006-01-01

The methods of theoretical chemistry have been used to elucidate the molecular properties of the substituted imidazoline and oxazoline structures, a class of potent agonists and antagonists of imidazoline receptors. The geometries of various tautomers and isomers of 2-[2,6-dichlorophenylimino

Surface chemistry essentials

CERN Document Server

Birdi, K S

2013-01-01

Surface chemistry plays an important role in everyday life, as the basis for many phenomena as well as technological applications. Common examples range from soap bubbles, foam, and raindrops to cosmetics, paint, adhesives, and pharmaceuticals. Additional areas that rely on surface chemistry include modern nanotechnology, medical diagnostics, and drug delivery. There is extensive literature on this subject, but most chemistry books only devote one or two chapters to it. Surface Chemistry Essentials fills a need for a reference that brings together the fundamental aspects of surface chemistry w

Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL

Czech Academy of Sciences Publication Activity Database

Grajciar, L.; Bludský, Ota; Roth, Wieslaw Jerzy; Nachtigall, P.

2013-01-01

Roč. 204, Apr 15 (2013), s. 15-21 ISSN 0920-5861 R&D Projects: GA ČR GBP106/12/G015 Institutional support: RVO:61388963 ; RVO:61388955 Keywords : layered zeolites * density functional theory * hydrogen bonding * structure Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.309, year: 2013

Combined theoretical and FTIR spectroscopic studies on hydrogen adsorption on the zeolites Na-FER and K-FER

Czech Academy of Sciences Publication Activity Database

Areán, C. O.; Palomino, G. T.; Garrone, E.; Nachtigallová, Dana; Nachtigall, Petr

2006-01-01

Roč. 110, č. 1 (2006), s. 395-402 ISSN 1520-6106 R&D Projects: GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : adsorption * hydrogen storage * spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.115, year: 2006

The New Color of Chemistry: Green Chemistry

Directory of Open Access Journals (Sweden)

Zuhal GERÇEK

2012-01-01

Full Text Available Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provide a solution for this requirement, green chemistry rules and under standings should be primarily taken in the university curriculum and at all educational levels.

Technetium chemistry

International Nuclear Information System (INIS)

Burns, C.; Bryan, J.; Cotton, F.; Ott, K.; Kubas, G.; Haefner, S.; Barrera, J.; Hall, K.; Burrell, A.

1996-01-01

Technetium chemistry is a young and developing field. Despite the limited knowledge of its chemistry, technetium is the workhorse for nuclear medicine. Technetium is also a significant environmental concern because it is formed as a byproduct of nuclear weapons production and fission-power generators. Development of new technetium radio-pharmaceuticals and effective environmental control depends strongly upon knowledge of basic technetium chemistry. The authors performed research into the basic coordination and organometallic chemistry of technetium and used this knowledge to address nuclear medicine and environmental applications. This is the final report of a three-year Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL)

Gaps in the spectrum of a periodic quantum graph with periodically distributed delta '-type interactions

Czech Academy of Sciences Publication Activity Database

Barseghyan, Diana; Khrabustovskyi, A.

2015-01-01

Roč. 48, č. 25 (2015), s. 255201 ISSN 1751-8113 Institutional support: RVO:61389005 Keywords : periodic quantum graphs * delta'-type interactions * spectral gaps Subject RIV: BE - Theoretical Physics Impact factor: 1.933, year: 2015

Synergy between experimental and theoretical methods in the exploration of homogeneous transition metal catalysis

DEFF Research Database (Denmark)

Lupp, Daniel; Christensen, Niels Johan; Fristrup, Peter

2014-01-01

n this Perspective, we will focus on the use of both experimental and theoretical methods in the exploration of reaction mechanisms in homogeneous transition metal catalysis. We briefly introduce the use of Hammett studies and kinetic isotope effects (KIE). Both of these techniques can be complem......n this Perspective, we will focus on the use of both experimental and theoretical methods in the exploration of reaction mechanisms in homogeneous transition metal catalysis. We briefly introduce the use of Hammett studies and kinetic isotope effects (KIE). Both of these techniques can...... be complemented by computational chemistry – in particular in cases where interpretation of the experimental results is not straightforward. The good correspondence between experiment and theory is only possible due to recent advances within the applied theoretical framework. We therefore also highlight...

Chemistry of Technetium

International Nuclear Information System (INIS)

Omori, Takashi

2001-01-01

Since the late 1970's the coordination chemistry of technetium has been developed remarkably. The background of the development is obviously related to the use of technetium radiopharmaceuticals for diagnosis in nuclear medicine. Much attention has also been denoted to the chemical behavior of environmental 99 Tc released from reprocessing plants. This review covers the several aspects of technetium chemistry, including production of radioisotopes, analytical chemistry and coordination chemistry. In the analytical chemistry, separation of technetium, emphasizing chromatography and solvent extraction, is described together with spectrophotometric determination of technetium. In the coordination chemistry of technetium, a characteristic feature of the chemistry of Tc(V) complexes is referred from the view point of the formation of a wide variety of highly stable complexes containing the Tc=O or Tc≡N bond. Kinetic studies of the preparation of Tc(III) complexes using hexakis (thiourea) technetium(III) ion as a starting material are summarized, together with the base hydrolysis reactions of Tc(III), Tc(IV) and Tc(V) complexes. (author)

Ultrafast phenomena in molecular sciences femtosecond physics and chemistry

CERN Document Server

Bañares, Luis

2014-01-01

This book presents the latest developments in Femtosecond Chemistry and Physics for the study of ultrafast photo-induced molecular processes. Molecular systems, from the simplest H2 molecule to polymers or biological macromolecules, constitute central objects of interest for Physics, Chemistry and Biology, and despite the broad range of phenomena that they exhibit, they share some common behaviors. One of the most significant of those is that many of the processes involving chemical transformation (nuclear reorganization, bond breaking, bond making) take place in an extraordinarily short time, in or around the femtosecond temporal scale (1 fs = 10-15 s). A number of experimental approaches - very particularly the developments in the generation and manipulation of ultrashort laser pulses - coupled with theoretical progress, provide the ultrafast scientist with powerful tools to understand matter and its interaction with light, at this spatial and temporal scale. This book is an attempt to reunite some of the ...

Chemistry explained by topology: an alternative approach.

Science.gov (United States)

Galvez, Jorge; Villar, Vincent M; Galvez-Llompart, Maria; Amigó, José M

2011-05-01

Molecular topology can be considered an application of graph theory in which the molecular structure is characterized through a set of graph-theoretical descriptors called topological indices. Molecular topology has found applications in many different fields, particularly in biology, chemistry, and pharmacology. The first topological index was introduced by H. Wiener in 1947 [1]. Although its very first application was the prediction of the boiling points of the alkanes, the Wiener index has demonstrated since then a predictive capability far beyond that. Along with the Wiener index, in this paper we focus on a few pioneering topological indices, just to illustrate the connection between physicochemical properties and molecular connectivity.

From the Mendeleev periodic table to particle physics and back to the periodic table

Energy Technology Data Exchange (ETDEWEB)

Kibler, Maurice R. [Universite de Lyon, Institut de Physique Nucleaire, Universite Lyon 1 and CNRS/IN2P3, 43 Bd du 11 Novembre 1918, F-69622 Villeurbanne Cedex (France)

2006-11-15

We briefly describe in this paper the passage from Mendeleev's chemistry (1869) to atomic physics (in the 1900's), nuclear physics (in the 1932's) and particle physics (from 1953 to 2006). We show how the consideration of symmetries, largely used in physics since the end of the 1920's, gave rise to a new format of the periodic table in the 1970's. More specifically, this paper is concerned with the application of the group SO(4,2)xSU(2) to the periodic table of chemical elements. It is shown how the Madelung rule of the atomic shell model can be used for setting up a periodic table that can be further rationalized via the group SO(4,2)xSU(2) and some of its subgroups. Qualitative results are obtained from this nonstandard table. (author)

Physics and Chemistry of the Interstellar Medium. General Colloquium, 19-21 November 2012, Paris

International Nuclear Information System (INIS)

Aguillon, Francois; Alata, Ivan; Alcaraz, Christian; Alves, Marta; Andre, Philippe; Bachiller, Rafael; Bacmann, Aurore; Baklouti, Donia; Bernard, Jean-Philippe; Berne, Olivier; Beroff, Karine; Bertin, Mathieu; Biennier, Ludovic; Bocchio, Marco; Bonal, Lydie; Bontemps, Sylvain; Bouchez Giret, Aurelia; Boulanger, Francois; Bracco, Andrea; Bron, Emeric; Brunetto, Rosario; Cabrit, Sylvie; Canosa, Andre; Capron, Michael; Ceccarelli, Cecilia; Cernicharo, Jose; Chaabouni, Henda; Chabot, Marin; Chen, Hui-Chen; Chiavassa, Thierry; Cobut, Vincent; Commercon, Benoit; Congiu, Emanuele; Coutens, Audrey; Danger, Gregoire; Daniel, Fabien; Dartois, Emmanuel; Demyk, Karine; Denis, Alpizar; Despois, Didier; D'hendecourt, Louis; Dontot, Leo; Doronin, Mikhail; Dubernet, Marie-Lise; Dulieu, Francois; Dumouchel, Fabien; Duvernay, Fabrice; Ellinger, Yves; Falgarone, Edith; Falvo, Cyril; Faure, Alexandre; Fayolle, Edith; Feautrier, Nicole; Feraud, Geraldine; Fillion, Jean-Hugues; Gamboa, Antonio; Gardez, Aline; Gavilan, Lisseth; Gerin, Maryvonne; Ghesquiere, Pierre; Godard, Benjamin; Godard, Marie; Gounelle, Matthieu; Gratier, Pierre; Grenier, Isabelle; Gruet, Sebastien; Gry, Cecile; Guillemin, Jean-Claude; Guilloteau, Stephane; Gusdorf, Antoine; Guzman, Viviana; Habart, Emilie; Hennebelle, Patrick; Herrera, Cinthya; Hily-Blant, Pierre; Hincelin, Ugo; Hochlaf, Majdi; Huet, Therese; Iftner, Christophe; Jallat, Aurelie; Joblin, Christine; Kahane, Claudine; Kalugina, Yulia; Kleiner, Isabelle; Koehler, Melanie; Kokkin, Damian; Koutroumpa, Dimitra; Krim, Lahouari; Lallement, Rosine; Lanza, Mathieu; Lattelais, Marie; Le Bertre, Thibaut; Le Gal, Romane; Le Petit, Franck; Le Picard, Sebastien; Lefloch, Bertrand; Lemaire, Jean Louis; Lesaffre, Pierre; Lique, Francois; Loison, Jean-Christophe; Lopez Sepulcre, Ana; Maillard, Jean-Pierre; Margules, Laurent; Martin, Celine; Mascetti, Joelle; Michaut, Xavier; Minissale, Marco; Miville-Deschenes, Marc-Antoine; Mokrane, Hakima; Momferratos, Georgios; Montillaud, Julien; Montmerle, Thierry; Moret-Bailly, Jacques; Motiyenko, Roman; Moudens, Audrey; Noble, Jennifer; Padovani, Marco; Pagani, Laurent; Pardanaud, Cedric; Parisel, Olivier; Pauzat, Francoise; Pernet, Amelie; Pety, Jerome; Philippe, Laurent; Piergiorgio, Casavecchia; Pilme, Julien; Pinto, Cecilia; Pirali, Olivier; Pirim, Claire; Puspitarini, Lucky; Rist, Claire; Ristorcelli, Isabelle; Romanzin, Claire; Roueff, Evelyne; Rousseau, Patrick; Sabbah, Hassan; Saury, Eleonore; Schneider, Ioan; Schwell, Martin; Sims, Ian; Spielfiedel, Annie; Stoecklin, Thierry; Talbi, Dahbia; Taquet, Vianney; Teillet-Billy, Dominique; Theule, Patrice; Thi, Wing-Fai; Trolez, Yann; Valdivia, Valeska; Van Dishoeck, Ewine; Verstraete, Laurent; Vinogradoff, Vassilissa; Wiesenfeld, Laurent; Ysard, Nathalie; Yvart, Walter; Zicler Eleonore

2012-11-01

This document publishes the oral contributions and the 66 posters presented during a colloquium on physics and chemistry of interstellar medium. The following themes have been addressed: New views on the interstellar medium with Herschel, Planck and Alma, Cycle of interstellar dusts, Physics and Dynamics of the interstellar medium, Molecular complexifying and the link towards pre-biotic chemistry. More precisely, the oral contributions addressed the following topics: Interstellar medium with Herschel and Planck; The anomalous microwave emission: a new window on the physics of small grains; Sub-millimetre spectroscopy of complex molecules and of radicals for ALMA and Herschel missions; Analysing observations of molecules in the ISM: theoretical and experimental studies of energy transfer; Unravelling the labyrinth of star formation with Herschel; Star formation regions with Herschel and Alma: astro-chemistry in the Netherlands; Physical structure of gas and dust in photo-dissociation regions observed with Herschel; Photo-desorption of analogues of interstellar ices; Formation of structures in the interstellar medium: theoretical and numerical aspects; Towards a 3D mapping of the galactic ISM by inversion of absorption individual measurements; Low velocity shocks as signatures of turbulent dissipation in diffuse irradiated gas; Early phases of solar system formation: 3D physical and chemical modelling of the collapse of pre-stellar dense core; Cosmic-ray propagation in molecular clouds; Protostellar shocks in the time of Herschel; A new PDR model of the physics and chemistry of the interstellar gas; Molecular spectroscopy in the ALMA era and laboratory Astrophysics in Spain; Which molecules to be searched for in the interstellar medium; Physics and chemistry of UV illuminated neutral gas: the Horsehead case; Nitrogen fractionation in dark clouds; Molecular spectral surveys from millimetre range to far infrared; Mechanisms and synthesis at the surface of cold grains

MIANN models in medicinal, physical and organic chemistry.

Science.gov (United States)

González-Díaz, Humberto; Arrasate, Sonia; Sotomayor, Nuria; Lete, Esther; Munteanu, Cristian R; Pazos, Alejandro; Besada-Porto, Lina; Ruso, Juan M

2013-01-01

Reducing costs in terms of time, animal sacrifice, and material resources with computational methods has become a promising goal in Medicinal, Biological, Physical and Organic Chemistry. There are many computational techniques that can be used in this sense. In any case, almost all these methods focus on few fundamental aspects including: type (1) methods to quantify the molecular structure, type (2) methods to link the structure with the biological activity, and others. In particular, MARCH-INSIDE (MI), acronym for Markov Chain Invariants for Networks Simulation and Design, is a well-known method for QSAR analysis useful in step (1). In addition, the bio-inspired Artificial-Intelligence (AI) algorithms called Artificial Neural Networks (ANNs) are among the most powerful type (2) methods. We can combine MI with ANNs in order to seek QSAR models, a strategy which is called herein MIANN (MI & ANN models). One of the first applications of the MIANN strategy was in the development of new QSAR models for drug discovery. MIANN strategy has been expanded to the QSAR study of proteins, protein-drug interactions, and protein-protein interaction networks. In this paper, we review for the first time many interesting aspects of the MIANN strategy including theoretical basis, implementation in web servers, and examples of applications in Medicinal and Biological chemistry. We also report new applications of the MIANN strategy in Medicinal chemistry and the first examples in Physical and Organic Chemistry, as well. In so doing, we developed new MIANN models for several self-assembly physicochemical properties of surfactants and large reaction networks in organic synthesis. In some of the new examples we also present experimental results which were not published up to date.

Occupational Hypersensitivity Pneumonitis Reported to the Czech National Registry of Occupational Diseases in the Period 1992-2005

Czech Academy of Sciences Publication Activity Database

Fenclová, Z.; Pelclová, D.; Urban, P.; Navrátil, Tomáš; Klusáčková, P.; Lebedová, J.

2009-01-01

Roč. 47, č. 4 (2009), s. 443-448 ISSN 0019-8366 Institutional research plan: CEZ:AV0Z40400503 Keywords : Hypersensitivity pneumonitis * Incidence * Branch of economic activity * Occupation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.215, year: 2009

Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites

Czech Academy of Sciences Publication Activity Database

Bulánek, R.; Frolich, K.; Cicmanec, P.; Nachtigallová, Dana; Pulido, A.; Nachtigall, P.

2011-01-01

Roč. 115, č. 27 (2011), s. 13312-13321 ISSN 1932-7447 R&D Projects: GA ČR GA203/09/0143; GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : augmented-wave method * high-silica zeolites * co adsorption * infrared-spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.805, year: 2011

Vibrational excitation of methane by slow electrons revisited: theoretical and experimental study

Czech Academy of Sciences Publication Activity Database

Čurík, Roman; Čársky, Petr; Allan, M.

2008-01-01

Roč. 41, č. 11 (2008), 115203-1--7 ISSN 0953-4075 R&D Projects: GA MŠk ME 857; GA AV ČR IAA100400501; GA AV ČR 1ET400400413; GA AV ČR KJB400400803; GA ČR GA202/08/0631 Institutional research plan: CEZ:AV0Z40400503 Keywords : molecular calculation * vibrational excitation * methane Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.089, year: 2008

Mechanism of the antioxidant action of silybin and 2,3-dehydrosilybin flavonolignans: A joint experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Trouillas, P.; Marsal, P.; Svobodová, A.; Vostálová, J.; Gažák, Radek; Hrbáč, J.; Sedmera, Petr; Křen, Vladimír; Lazzaroni, R.; Duroux, J.-L.; Walterová, D.

2008-01-01

Roč. 112, č. 5 (2008), s. 1054-1063 ISSN 1089-5639 R&D Projects: GA AV ČR KJB400200701 Institutional research plan: CEZ:AV0Z50200510 Keywords : silybin * flavonolignans * donor Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.871, year: 2008

Physical Chemistry '98: Fourth International Conference on Fundamental and Applied Aspects of Physical Chemistry - Papers

International Nuclear Information System (INIS)

Ribnikar, S.; Anic, S.

1998-01-01

The proceedings has following chapters: Plenary lectures; Chemical Thermodynamics; Spectroscopy, Molecular Structures, Physical Chemistry of Plasma; Kinetics, Catalysis, Nonlinear Dynamics; Electrochemistry; Biophysical Chemistry, Photochemistry, Radiation Chemistry; Radiochemistry, Nuclear Chemistry; Solid State Physical Chemistry, Material Science; Macromolecular Physical Chemistry; Environmental Protection; Phase Boundaries; Complex Compounds; General Physical Chemistry. A separated abstract was prepared for each of the 20 papers selected from the three chapters: Biophysical Chemistry, Photochemistry, Radiation Chemistry; Radiochemistry, Nuclear Chemistry. and Environmental Protection. Refs and figs

Radiation chemistry

Energy Technology Data Exchange (ETDEWEB)

None

1973-07-01

Research progress is reported on radiation chemistry of heavy elements that includes the following topics: radiation chemistry of plutonium in nitric acid solutions (spectrophotometric analysis and gamma radiolysis of Pu(IV) and Pu(VI) in nitric acid solution); EPR studies of intermediates formed in radiolytic reactions with aqueous medium; two-phase radiolysis and its effect on the distribution coefficient of plutonium; and radiation chemistry of nitric acid. (DHM)

EMODnet Thematic Lot n° 4 - Chemistry

DEFF Research Database (Denmark)

Beckers, Jean-Marie; Buga, Luminita; Debray, Noelie

2015-01-01

Data quality assurance and quality control (QA/QC) is an important issue in oceanographic data management, especially for the creation of multidisciplinary and comprehensive databases which include data from different and/or unknown origin covering long time periods. The data-collection methods i...... inconsistent data quality flags and the need for coordination and harmonization of practices. A dedicated workshop was organized to review the different practices and agree on a common methodology for data QA/QC and Diva products generation for EMODnet Chemistry....... will contribute considerably to the validation of large data collections. This report intends to be a reference manual for EMODnet Chemistry data QA/QC and the subsequent product generation. In fact, during the first data validation loop, each region adopted its own protocol and the results showed many...

Environmental chemistry. Seventh edition

Energy Technology Data Exchange (ETDEWEB)

Manahan, S.E. [Univ. of Missouri, Columbia, MO (United States)

1999-11-01

This book presents a basic understanding of environmental chemistry and its applications. In addition to providing updated materials in this field, the book emphasizes the major concepts essential to the practice of environmental chemistry. Topics of discussion include the following: toxicological chemistry; toxicological chemistry of chemical substances; chemical analysis of water and wastewater; chemical analysis of wastes and solids; air and gas analysis; chemical analysis of biological materials and xenobiotics; fundamentals of chemistry; and fundamentals of organic chemistry.

Antiparallel Dynamic Covalent Chemistries.

Science.gov (United States)

Matysiak, Bartosz M; Nowak, Piotr; Cvrtila, Ivica; Pappas, Charalampos G; Liu, Bin; Komáromy, Dávid; Otto, Sijbren

2017-05-17

The ability to design reaction networks with high, but addressable complexity is a necessary prerequisite to make advanced functional chemical systems. Dynamic combinatorial chemistry has proven to be a useful tool in achieving complexity, however with some limitations in controlling it. Herein we introduce the concept of antiparallel chemistries, in which the same functional group can be channeled into one of two reversible chemistries depending on a controllable parameter. Such systems allow both for achieving complexity, by combinatorial chemistry, and addressing it, by switching from one chemistry to another by controlling an external parameter. In our design the two antiparallel chemistries are thiol-disulfide exchange and thio-Michael addition, sharing the thiol as the common building block. By means of oxidation and reduction the system can be reversibly switched from predominantly thio-Michael chemistry to predominantly disulfide chemistry, as well as to any intermediate state. Both chemistries operate in water, at room temperature, and at mildly basic pH, which makes them a suitable platform for further development of systems chemistry.

First picosecond in radiation chemistry

International Nuclear Information System (INIS)

Bednar, J.

1983-01-01

The early processes of absorption by matter of ionizing radiation are discussed on the level of collision processes of electrons of the degradation spectrum of radiation with molecules of the medium. A short survey of the processes of initial excitations, superexcitations and ionizations is given occurring during absorption and relaxation processes. Collisions of fast charged particles with atoms and molecules are discussed within the first Bethe-Born approximation. A short theoretical description is given of the basic radiation chemical quantities, such as primary radiation chemical yield g and total absorbed energy Q/sub tot/ due to energy absorption from the totality of fast and slow electrons of the degradation spectrum. A short survey of current chemical and physical models of the track of a fast electron in condensed media is given together with some comments on the effect of the chemical composition of the medium on its initial radiation chemical decomposition. The model of the molecule in a high Rydberg state is sketched briefly together with some implications for radiation chemistry of formation and decay of this kind of highly excited matter. In conclusion, a survey of the initial yields of products in gases and track entities in liquids is presented and a few remarks are made concerning the intrinsic problems of radiation sciences, i.e. radiation physics, chemistry, dosimetry and biology

Interlocking Toy Building Blocks as Hands-On Learning Modules for Blind and Visually Impaired Chemistry Students

Science.gov (United States)

Melaku, Samuel; Schreck, James O.; Griffin, Kameron; Dabke, Rajeev B.

2016-01-01

Interlocking toy building blocks (e.g., Lego) as chemistry learning modules for blind and visually impaired (BVI) students in high school and undergraduate introductory or general chemistry courses are presented. Building blocks were assembled on a baseplate to depict the relative changes in the periodic properties of elements. Modules depicting…

Theoretical predictions of the two-dimensional solid-state NMR spectra: a case study of the 13C-1H correlations in metergoline

Czech Academy of Sciences Publication Activity Database

Czernek, Jiří; Brus, Jiří

2013-01-01

Roč. 586, 24 October (2013), s. 56-60 ISSN 0009-2614 Institutional support: RVO:61389013 Keywords : NMR * shielding * metergoline Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.991, year: 2013

More Chemistry with Light! More Light in Chemistry!

Science.gov (United States)

Bach, Thorsten

2015-09-21

"…︁ Why is chemistry overlooked when talking about light? Is the photon a physical particle per se? Are all important light-induced processes biological? Maybe the role of light for chemistry and the role of chemistry for light may be far less important than a few eccentric scientists would like to believe. From the perspective of a synthetically oriented photochemist, however, the facts are different …︁" Read more in the Editorial by Thorsten Bach. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Students' Perceptions of Teaching in Context-based and Traditional Chemistry Classrooms: Comparing content, learning activities, and interpersonal perspectives

Science.gov (United States)

Overman, Michelle; Vermunt, Jan D.; Meijer, Paulien C.; Bulte, Astrid M. W.; Brekelmans, Mieke

2014-07-01

Context-based curriculum reforms in chemistry education are thought to bring greater diversity to the ways in which chemistry teachers organize their teaching. First and foremost, students are expected to perceive this diversity. However, empirical research on how students perceive their teacher's teaching in context-based chemistry classrooms, and whether this teaching differs from traditional chemistry lessons, is scarce. This study aims to develop our understanding of what teaching looks like, according to students, in context-based chemistry classrooms compared with traditional chemistry classrooms. As such, it might also provide a better understanding of whether teachers implement and attain the intentions of curriculum developers. To study teacher behaviour we used three theoretical perspectives deemed to be important for student learning: a content perspective, a learning activities perspective, and an interpersonal perspective. Data were collected from 480 students in 24 secondary chemistry classes in the Netherlands. Our findings suggest that, according to the students, the changes in teaching in context-based chemistry classrooms imply a lessening of the emphasis on fundamental chemistry and the use of a teacher-centred approach, compared with traditional chemistry classrooms. However, teachers in context-based chemistry classrooms seem not to display more 'context-based' teaching behaviour, such as emphasizing the relation between chemistry, technology, and society and using a student-centred approach. Furthermore, students in context-based chemistry classrooms perceive their teachers as having less interpersonal control and showing less affiliation than teachers in traditional chemistry classrooms. Our findings should be interpreted in the context of former and daily experiences of both teachers and students. As only chemistry is reformed in the schools in which context-based chemistry is implemented, it is challenging for both students and teachers to

Medicinal Chemistry/Pharmacology in Sophomore Organic Chemistry.

Science.gov (United States)

Harrison, Aline M.

1989-01-01

Discussed is a series of lectures designed to illustrate the use of general organic chemical principles in molecular biology, introduce current research in interdisciplinary areas to the beginner, increase interest in organic chemistry, and bridge the gap between traditional organic chemistry, biology, and the consumer. An outline is presented.…

Power plant cycle chemistry - a currently neglected power plant chemistry discipline

International Nuclear Information System (INIS)

Bursik, A.

2005-01-01

Power plant cycle chemistry seems to be a stepchild at both utilities and universities and research organizations. It is felt that other power plant chemistry disciplines are more important. The last International Power Cycle Chemistry Conference in Prague may be cited as an example. A critical review of the papers presented at this conference seems to confirm the above-mentioned statements. This situation is very unsatisfactory and has led to an increasing number of component failures and instances of damage to major cycle components. Optimization of cycle chemistry in fossil power plants undoubtedly results in clear benefits and savings with respect to operating costs. It should be kept in mind that many seemingly important chemistry-related issues lose their importance during forced outages of units practicing faulty plant cycle chemistry. (orig.)

From trace chemistry to single atom chemistry

International Nuclear Information System (INIS)

Adloff, J.P.

1993-01-01

Hot atom chemistry in the vast majority of experimental works deals with the trace amount of radioactive matters. Accordingly, the concept of trace chemistry is at the heart of hot atom chemistry. Some aspects of the chemistry at trace scale and at subtrace scale are presented together with the related problems of speciation and the complication which may arise due to the formation of radio colloids. The examples of 127 I(n,γ) 128 I and 132 Te (β - ) 132 I are shown, and the method based on radioactivity was used. The procedure of separating the elements in pitchblende is shown as the example of the chemistry of traces. 13 27 Al+ 2 4 He→ 0 1 n+ 15 30 P and 15 30 P→ 14 30 Si+e + +V are shown, and how to recognize the presence of radioactive colloids is explained. The formation of radiocolloids is by the sorption of a trace radioelement on pre-existing colloidal impurity or the self-condensation of monomeric species. The temporal parameters of the nature of reactions at trace concentration are listed. The examples of Class A and Class B reactions are shown. The kinetics of reactions at trace level, radon concentration, anthropogenic Pu and natural Pu in environment, the behavior of Pu atoms and so on are described. (K.I.)

Irradiation capability of Japanese materials test reactor for water chemistry experiments

International Nuclear Information System (INIS)

Hanawa, Satoshi; Hata, Kuniki; Chimi, Yasuhiro; Nishiyama, Yutaka; Nakamura, Takehiko

2012-09-01

Appropriate understanding of water chemistry in the core of LWRs is essential as chemical species generated due to water radiolysis by neutron and gamma-ray irradiation govern corrosive environment of structural materials in the core and its periphery, causing material degradation such as stress corrosion cracking. Theoretical model calculation such as water radiolysis calculation gives comprehensive understanding of water chemistry at irradiation field where we cannot directly monitor. For enhancement of the technology, accuracy verification of theoretical models under wide range of irradiation conditions, i.e. dose rate, temperature etc., with well quantified in-pile measurement data is essential. Japan Atomic Energy Agency (JAEA) has decided to launch water chemistry experiments for obtaining data that applicable to model verification as well as model benchmarking, by using an in-pile loop which will be installed in the Japan Materials Testing Reactor (JMTR). In order to clarify the irradiation capability of the JMTR for water chemistry experiments, preliminary investigations by water radiolysis / ECP model calculations were performed. One of the important irradiation conditions for the experiments, i.e. dose rate by neutron and gamma-ray, can be controlled by selecting irradiation position in the core. In this preliminary study, several representative irradiation positions that cover from highest to low absorption dose rate were chosen and absorption dose rate at the irradiation positions were evaluated by MCNP calculations. As a result of the calculations, it became clear that the JMTR could provide the irradiation conditions close to the BWR. The calculated absorption dose rate at each irradiation position was provided to water radiolysis calculations. The radiolysis calculations were performed under various conditions by changing absorption dose rate, water chemistry of feeding water etc. parametrically. Qualitatively, the concentration of H 2 O 2 , O 2 and

Organic chemistry

International Nuclear Information System (INIS)

2003-08-01

This book with sixteen chapter explains organic chemistry on linkage isomerism such as alkane, cycloalkane, alkene, aromatic compounds, stereo selective isomerization, aromatic compounds, stereo selective isomerization, organic compounds, stereo selective isomerization, organic halogen compound, alcohol, ether, aldehyde and ketone, carboxylic acid, dicarboxylic acid, fat and detergent, amino, carbohydrate, amino acid and protein, nucleotide and nucleic acid and spectroscopy, a polymer and medical chemistry. Each chapter has introduction structure and characteristic and using of organic chemistry.

Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

International Nuclear Information System (INIS)

Kubo, Momoji; Ando, Minako; Sakahara, Satoshi; Jung, Changho; Seki, Kotaro; Kusagaya, Tomonori; Endou, Akira; Takami, Seiichi; Imamura, Akira; Miyamoto, Akira

2004-01-01

Recently, we have proposed a new concept called 'combinatorial computational chemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

Student participation in World Wide Web-based curriculum development of general chemistry

Science.gov (United States)

Hunter, William John Forbes

1998-12-01

This thesis describes an action research investigation of improvements to instruction in General Chemistry at Purdue University. Specifically, the study was conducted to guide continuous reform of curriculum materials delivered via the World Wide Web by involving students, instructors, and curriculum designers. The theoretical framework for this study was based upon constructivist learning theory and knowledge claims were developed using an inductive analysis procedure. This results of this study are assertions made in three domains: learning chemistry content via the World Wide Web, learning about learning via the World Wide Web, and learning about participation in an action research project. In the chemistry content domain, students were able to learn chemical concepts that utilized 3-dimensional visualizations, but not textual and graphical information delivered via the Web. In the learning via the Web domain, the use of feedback, the placement of supplementary aids, navigation, and the perception of conceptual novelty were all important to students' use of the Web. In the participation in action research domain, students learned about the complexity of curriculum. development, and valued their empowerment as part of the process.

Preparative radiation chemistry

International Nuclear Information System (INIS)

Drawe, H.

1978-01-01

Preparative synthesis of compounds with the aid of radiation chemistry is increasingly used in laboratories as well as on a technical scale. A large number of new compounds has been produced with the methods of radiation chemistry. With the increasing number of available radiation sources, also the number of synthesis metods in radiation chemistry has increased. This paper can only briefly mention the many possible ways of synthesis in radiation chemistry. (orig./HK) [de

Towards a Comprehensive Dynamic-chemistry Assimilation for Eos-Chem: Plans and Status in NASA's Data Assimilation Office

Science.gov (United States)

Pawson, Steven; Lin, Shian-Jiann; Rood, Richard B.; Stajner, Ivanka; Nebuda, Sharon; Nielsen, J. Eric; Douglass, Anne R.

2000-01-01

In order to support the EOS-Chem project, a comprehensive assimilation package for the coupled chemical-dynamical system is being developed by the Data Assimilation Office at NASA GSFC. This involves development of a coupled chemistry/meteorology model and of data assimilation techniques for trace species and meteorology. The model is being developed using the flux-form semi-Lagrangian dynamical core of Lin and Rood, the physical parameterizations from the NCAR Community Climate Model, and atmospheric chemistry modules from the Atmospheric Chemistry and Dynamics branch at NASA GSFC. To date the following results have been obtained: (i) multi-annual simulations with the dynamics-radiation model show the credibility of the package for atmospheric simulations; (ii) initial simulations including a limited number of middle atmospheric trace gases reveal the realistic nature of transport mechanisms, although there is still a need for some improvements. Samples of these results will be shown. A meteorological assimilation system is currently being constructed using the model; this will form the basis for the proposed meteorological/chemical assimilation package. The latter part of the presentation will focus on areas targeted for development in the near and far terms, with the objective of Providing a comprehensive assimilation package for the EOS-Chem science experiment. The first stage will target ozone assimilation. The plans also encompass a reanalysis (ReSTS) for the 1991-1995 period, which includes the Mt. Pinatubo eruption and the time when a large number of UARS observations were available. One of the most challenging aspects of future developments will be to couple theoretical advances in tracer assimilation with the practical considerations of a real environment and eventually a near-real-time assimilation system.

Protactinium and the intersection of actinide and transition metal chemistry

Energy Technology Data Exchange (ETDEWEB)

Wilson, Richard E.; De Sio, Stephanie; Vallet, Valérie

2018-02-12

The role of the 5f and 6d orbitals in the chemistry of the actinide elements has been of considerable interest since their discovery and synthesis. Relativistic effects cause the energetics of the 5f and 6d orbitals to change as the actinide series is traversed left to right imparting a rich and complex chemistry. The 5f and 6d atomic states cross in energy at protactinium (Pa), making it a potential intersection between transition metal and actinide chemistries. Herein, we report the synthesis of a Pa-peroxo cluster, A(6)(Pa4O(O-2)(6)F-12) [A = Rb, Cs, (CH3)(4)N], formed in pursuit of an actinide polyoxometalate. Quantum chemical calculations at the density functional theory level demonstrate equal 5f and 6d orbital participation in the chemistry of Pa and increasing 5f orbital participation for the heavier actinides. Periodic changes in orbital character to the bonding in the early actinides highlights the influence of the 5f orbitals in their reactivity and chemical structure.

Integrating UNESCO ICT-Based Instructional Materials in Chemistry Lessons

Directory of Open Access Journals (Sweden)

CHARLIE P. NACARIO

2014-08-01

Full Text Available This study determined the effectiveness of the lessons in Chemistry integrating UNESCO ICT-based instructional material on the achievement of Chemistry students at Central Bicol State University of Agriculture. It aimed to identify lessons that may be developed integrating UNESCO ICT-based instructional materials, determine the effect of the developed lessons using the material on: conceptual understanding; science process skills; and attitude towards chemistry and gather insights from the experiences of the students and teacher. The study used the single group pretest and posttest experimental design. Descriptive, quantitative and qualitative techniques were also utilized. Quantitative data were taken from the pretest-posttest results on the Test on Conceptual Understanding, Science Process Skills and Chemistry Attitudinaire. Qualitative data were drawn from the experts’ assessment of the developed lessons and research instruments, and the insights of students and teacher. The developed lessons integrating UNESCO ICT-based instructional materials were Atomic Model and Structure, Periodic Table of Elements, Chemical Bonding, and Balancing Chemical Equation. These lessons increased the conceptual understanding of the students by topic and skill from very low mastery to average mastery level. The students have slightly improved along the different science process skills. After teaching the lessons, the students’ attitude also improved. The students became more motivated and interested in Chemistry and the lessons were student centered and entailed teacher’s competence and flexibility in computer use.

Experimental and theoretical study on cation–π interaction of the univalent thallium cation with [2.2.2]paracyclophane

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Böhm, S.; Sýkora, D.; Klepetářová, B.; Vaňura, P.; Polášek, Miroslav

2015-01-01

Roč. 642, DEC 2015 (2015), s. 39-42 ISSN 0009-2614 Grant - others:GA MŠk(CZ) 20/2015 Institutional support: RVO:61388955 Keywords : cation–π interaction * thallium cation * [2.2.2]paracyclophane Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.860, year: 2015

Combined FT-IR Spectroscopic and DFT Theoretical Study on Carbon Dioxide Adsorption on the Zeolite H-FER

Czech Academy of Sciences Publication Activity Database

Pulido, A.; Delgado, M. R.; Bludský, Ota; Rubeš, Miroslav; Nachtigall, Petr; Areán, C. O.

2009-01-01

Roč. 2, č. 11 (2009), s. 1187-1195 ISSN 1754-5692 R&D Projects: GA ČR GA203/09/0143; GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : DFT * FTIR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 8.500, year: 2009

Marcoule institute for separation chemistry - ICSM. Scientific report 2007 - 2010

International Nuclear Information System (INIS)

2010-01-01

the future. The fourth generation including better usage of resources is seen as an actor for sustainable development compatible with limited resources and chemical preservation of the atmosphere. Separation chemistry, a branch of physical chemistry, is a key part of 'green chemistry'. The science required is the emerging 'Nano-science', as defined in the corresponding RST report of the French Academy by R. Corriu. Nano-science and physical chemistry, are the roots of modern chemistry considering also non-covalent and long-range interactions, and using these weak forces in separation processes. The perspective view of former published work by scientists at ICSM, as well as access to the laboratory ATALANTE are guarantees of important progresses of fundamental research in Chemistry at ICSM, as defined by the Haut commissaire a l'Energie Atomique at the launching of the project in July 2004. The report here gives an integrated picture of work published since 2007 (M. Leroy et al.) in the direction of the scientific open questions as defined and published by the French academy the same year. This initial definition of long terms tasks is included in this report. Nine teams have started to experiment, from synthesis to characterisation, with a strong input of modelling. The papers resulting from this work are grouped by teams. For each team, the objectives and competences are exposed together the driving force of the research and some crucial results are given in a simple format, with full references at the bottom of each page. Content: 1 - Chemistry and Physical-chemistry of the Actinides; 2 - Ions at Interfaces; 3 - Ion separation using supra-molecular self-assembled colloids; 4 - Sono-chemistry in Complex Fluids; 5 - Self Repairing Nano-materials; 6 - Surface of materials in rapid evolution; 7 - Scattering and diffraction; 8 - Microscopies; 9 - Mesoscopic Modelling and Theoretical Chemistry

Brazil-USA Collaborative Research: Modifications by Anthropogenic Pollution of the Natural Atmospheric Chemistry and Particle Microphysics of the Tropical Rain Forest During the GoAmazon Intensive Operating Periods (IOPs)

Energy Technology Data Exchange (ETDEWEB)

Kim, Saewung [Univ. of California, Irvine, CA (United States)

2017-08-01

Manaus, a city of nearly two million people, represents an isolated urban area having a distinct urban pollution plume within the otherwise pristine Amazon Basin. The plume has high concentrations of oxides of nitrogen and sulfur, carbon monoxide, particle concentrations, and soot, among other pollutants. Critically, the distinct plume in the setting of the surrounding tropical rain forest serves as a natural laboratory to allow direct comparisons between periods of pollution influence to those of pristine conditions. The funded activity of this report is related to the Brazil-USA collaborative project during the two Intensive Operating Periods (wet season, 1 Feb - 31 Mar 2014; dry season, 15 Aug - 15 Oct 2014) of GoAmazon2014/5. The project addresses key science questions regarding the modification of the natural atmospheric chemistry and particle microphysics of the forest by present and future anthropogenic pollution.

Organic chemistry experiment

International Nuclear Information System (INIS)

Mun, Seok Sik

2005-02-01

This book deals with organic chemistry experiments, it is divided five chapters, which have introduction, the way to write the experiment report and safety in the laboratory, basic experiment technic like recrystallization and extraction, a lot of organic chemistry experiments such as fischer esterification, ester hydrolysis, electrophilic aromatic substitution, aldol reaction, benzoin condensation, wittig reaction grignard reaction, epoxidation reaction and selective reduction. The last chapter introduces chemistry site on the internet and way to find out reference on chemistry.

A time-dependent anisotropic plasma chemistry model of the Io plasma torus

Science.gov (United States)

Arridge, C. S.

2016-12-01

The physics of the Io plasma torus is typically modelled using one box neutral-plasma chemistry models, often referred to as neutral cloud theory models (e.g., Barbosa 1994; Delamere and Bagenal 2003). These models incorporate electron impact and photoionisation, charge exchange, molecular dissociation/recombination reactions, atomic radiatiative losses and Coulomb collisional heating. Isotropic Maxwellian distributions are usually assumed in the implementation of these models. Observationally a population of suprathermal electrons has been identified in the plasma torus and theoretically they have been shown to be important in reproducing the observed ionisation balance in the torus (e.g., Barbosa 1994). In this paper we describe an anisotropic plasma chemistry model for the Io torus that is inspired by ion cyclotron wave observations (Huddleston et al. 1994; Leisner et al. 2011), ion anisotropies due to pick up (Wilson et al. 2008), and theoretical ideas on the maintenance of the suprathermal electron population (Barbosa 1994). We present both steady state calculations and also time varying solutions (e.g., Delamere et al. 2004) where increases in the neutral source rate in the torus generates perturbations in ion anisotropies that subsequently decay over a timescale much longer than the duration of the initial perturbation. We also present a method for incorporating uncertainties in reaction rates into the model.

Analytical chemistry instrumentation

International Nuclear Information System (INIS)

Laing, W.R.

1986-01-01

In nine sections, 48 chapters cover 1) analytical chemistry and the environment 2) environmental radiochemistry 3) automated instrumentation 4) advances in analytical mass spectrometry 5) fourier transform spectroscopy 6) analytical chemistry of plutonium 7) nuclear analytical chemistry 8) chemometrics and 9) nuclear fuel technology

Operational experience with PWR secondary water chemistry: a panel presentation San Onofre Unit 1

International Nuclear Information System (INIS)

Britt, R.D.; Millard, R.E.; DiFilippo, M.N.

1975-01-01

The three steam generators have been on phosphate chemistry since startup except for one brief period when volatile chemistry was attempted. Initially, coordinated pH-phosphate control was recommended by Westinghouse for the steam generators; however, after one year of operation, Westinghouse recommended changing to congruent control. From startup in 1967 until the end of 1970, the Na/PO 4 molar ratio was generally maintained in the 2.6 to 2.8 range, with a 5 to 10 ppM phosphate residual. A summary of steam generator chemistry from initial startup to the present is presented

Is Chemistry Attractive for Pupils? Czech Pupils' Perception of Chemistry

Science.gov (United States)

Kubiatko, Milan

2015-01-01

Chemistry is an important subject due to understanding the composition and structure of the things around us. The main aim of the study was to find out the perception of chemistry by lower secondary school pupils. The partial aims were to find out the influence of gender, year of study and favorite subject on the perception of chemistry. The…

Coordination chemistry of nickel(II) nitrate with superbasic guanidines studied by electrospray mass spectrometry

Czech Academy of Sciences Publication Activity Database

Glasovac, Z.; Štrukil, V.; Eckert-Maksič, M.; Schröder, Detlef; Schlangen, M.; Schwarz, H.

2010-01-01

Roč. 290, č. 1 (2010), s. 22-31 ISSN 1387-3806 R&D Projects: GA ČR GA203/08/1487 Grant - others: ERC (XE) HORIZOMS AdG226373 Institutional research plan: CEZ:AV0Z40550506 Keywords : electrospray ionization * guanidine * ion association * nickel(II) nitrate * solvation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.009, year: 2010

Some current problems in atmospheric ozone chemistry; role of chemical kinetics

Energy Technology Data Exchange (ETDEWEB)

Cox, R.A.

1987-03-01

A review is given on selected aspects of the reaction mechanisms of current interest in the chemistry of atmospheric ozone. Atmospheric ozone is produced and removed by a complex series of elementary gas-phase photochemical reactions involving O/sub x/, HO/sub x/, NO/sub x/, CIO/sub x/ and hydrocarbon species. At the present time there is a good knowledge of the basic processes involved in ozone chemistry in the stratosphere and the troposphere and the kinetics of most of the key reactions are well defined. There are a number of difficulties in the theoretical descriptions of observed ozone behaviour which may be due to uncertainties in the chemistry. Examples are the failure to predict present day ozone in the photochemically controlled region above 35 Km altitude and the large reductions in the ozone column in the Antartic Spring which has been observed in recent years. In the troposphere there is growing evidence that ozone and other trace gases have changed appreciably from pre-industrial concentrations, due to chemical reactions involving man-made pollutants. Quantitative investigation of the mechanisms by which these changes may occur requires a sound laboratory kinetics data base.

Ecological periodic tables for US Pacific Northwest estuarine habitats

Science.gov (United States)

In his presidential address to the British Ecological Society, T.R.E. Southwood (1977; J Anim Ecol (1977), 46: 337-365) compared the situation in ecology to that in chemistry before the development of the periodic table when each fact, for example, the solubility or reactivity of...

Annual Report 2013-2014: Theoretical Studies of Nerve Agents Adsorbed on Surfaces

Science.gov (United States)

2014-07-08

magnesium oxide. Journal of Physical Chemistry B 2004, 108, 5294-5303. 7. Michalkova, A.; Paukku, Y.; Majumdar, D.; Leszczynski, J., Theoretical study...M.; Hyre, A. M., Ultraviolet Raman Spectra and Cross-Sections of the G-series Nerve Agents. Applied Spectroscopy 2008, 62, 1078-1083. 12. DaBell...mol) 24 2.3 Raman and DFT study of pyrocarbonate 2.3.1 In-situ Raman spectroscopic investigation The Li2CO3 and Na2CO3 eutectic mixture (52:48

Towards "Bildung"-Oriented Chemistry Education

Science.gov (United States)

Sjöström, Jesper

2013-01-01

This paper concerns "Bildung"-oriented chemistry education, based on a reflective and critical discourse of chemistry. It is contrasted with the dominant type of chemistry education, based on the mainstream discourse of chemistry. "Bildung"-oriented chemistry education includes not only content knowledge in chemistry, but also…

Variable-Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K-FER

Czech Academy of Sciences Publication Activity Database

Areán, C. O.; Delgado, M. R.; Bibiloni, G. F.; Bludský, Ota; Nachtigall, P.

2011-01-01

Roč. 12, č. 8 (2011), s. 1435-1443 ISSN 1439-4235 R&D Projects: GA MŠk(CZ) ME10032; GA MŠk LC512; GA ČR GA203/09/0143 Institutional research plan: CEZ:AV0Z40550506 Keywords : adsorption * carbon dioxide * density functional calculations * IR spectroscopy * zeolites Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.412, year: 2011

Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

Directory of Open Access Journals (Sweden)

Jorge Lopez-Cruz

2013-02-01

Full Text Available A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyrylpyridine, trans-2-[3-methyl-(m-cyanostyryl]pyridine and trans-4-(m-cyanostyrylpyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT and the Gauge-Including Atomic Orbital (GIAO methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl- substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds.

Green Chemistry Metrics with Special Reference to Green Analytical Chemistry

Directory of Open Access Journals (Sweden)

Marek Tobiszewski

2015-06-01

Full Text Available The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-established and recently developed green analytical chemistry metrics, including NEMI labeling and analytical Eco-scale, are presented. Additionally, this paper focuses on the possibility of the use of multivariate statistics in evaluation of environmental impact of analytical procedures. All the above metrics are compared and discussed in terms of their advantages and disadvantages. The current needs and future perspectives in green chemistry metrics are also discussed.

Green Chemistry Metrics with Special Reference to Green Analytical Chemistry.

Science.gov (United States)

Tobiszewski, Marek; Marć, Mariusz; Gałuszka, Agnieszka; Namieśnik, Jacek

2015-06-12

The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-established and recently developed green analytical chemistry metrics, including NEMI labeling and analytical Eco-scale, are presented. Additionally, this paper focuses on the possibility of the use of multivariate statistics in evaluation of environmental impact of analytical procedures. All the above metrics are compared and discussed in terms of their advantages and disadvantages. The current needs and future perspectives in green chemistry metrics are also discussed.

Annual report of the Osaka Laboratory for Radiation Chemistry Japan Atomic Energy Research Institute, 21

International Nuclear Information System (INIS)

1990-03-01

This report describes research activities of Osaka Laboratory for Radiation Chemistry, JAERI during one year period from April 1, 1987 through March 31, 1988. Detailed descriptions of the activities are presented in the following subjects: (i) studies on surface phenomena under electron and ion irradiations and (ii) studies on radiation chemistry of high polymers and radiation dosimetry. (J.P.N.)

Reaction mechanism of oxidation, hydroxylation, and epoxidation by hypofluorous acid: A theoretical study of unusual H-bond-assisted catalysis

Czech Academy of Sciences Publication Activity Database

Srnec, Martin; Ončák, Milan; Zahradník, Rudolf

2008-01-01

Roč. 112, č. 6 (2008), s. 3631-3637 ISSN 1089-5639 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40400503 Keywords : hypofluorous acid * self-catalysis * Rozen oxidation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.871, year: 2008

Theoretical study of nitride short period superlattices

Science.gov (United States)

Gorczyca, I.; Suski, T.; Christensen, N. E.; Svane, A.

2018-02-01

Discussion of band gap behavior based on first principles calculations of electronic band structures for various short period nitride superlattices is presented. Binary superlattices, as InN/GaN and GaN/AlN as well as superlattices containing alloys, as InGaN/GaN, GaN/AlGaN, and GaN/InAlN are considered. Taking into account different crystallographic directions of growth (polar, semipolar and nonpolar) and different strain conditions (free-standing and pseudomorphic) all the factors influencing the band gap engineering are analyzed. Dependence on internal strain and lattice geometry is considered, but the main attention is devoted to the influence of the internal electric field and the hybridization of well and barrier wave functions. The contributions of these two important factors to band gap behavior are illustrated and estimated quantitatively. It appears that there are two interesting ranges of layer thicknesses; in one (few atomic monolayers in barriers and wells) the influence of the wave function hybridization is dominant, whereas in the other (layers thicker than roughly five to six monolayers) dependence of electric field on the band gaps is more important. The band gap behavior in superlattices is compared with the band gap dependence on composition in the corresponding ternary and quaternary alloys. It is shown that for superlattices it is possible to exceed by far the range of band gap values, which can be realized in ternary alloys. The calculated values of the band gaps are compared with the photoluminescence emission energies, when the corresponding data are available. Finally, similarities and differences between nitride and oxide polar superlattices are pointed out by comparison of wurtzite GaN/AlN and ZnO/MgO.

Nuclear chemistry and Radiochemistry in the USA

International Nuclear Information System (INIS)

Kronenberg, A.

2004-01-01

Nuclear chemistry and radiochemistry are very young sciences which developed at an extremely brisk pace within a very short period of time after the discovery of nuclear fission in 1938, and caused profound societal changes. In the United States, nuclear chemistry developed very differently from Germany, where nuclear research initially had been banned after the Second World War. The prime mover in the development in the United States was the Manhattan Project, the construction of the atomic bomb. The counteract the impending shortage of qualified personnel, important institutions have begun to establish training and support programs in the field. The National Laboratories in the United States introduced a National Security Internship Program, while the U.S. Department of Energy (DOE) tries to promote cooperation, and thus the training of personnel, by launching programs of its own. Yet, a greater shortage of qualified personnel is becoming apparent. The situation of nuclear chemistry and radiochemistry in the United States can be summarized in the finding that research at the National Laboratories is very wide ranging. It receives sufficient funds from the DOE. However, the National Laboratories show a very high proportion of elderly personnel, a problem which will have to be corrected in the years to come. This may be helped by the Summer Schools financed by the DOE, though a summer school of six weeks cannot replace a sound training in nuclear chemistry of the kind still to be found in Germany. (orig.) [de

Tracking chemistry self-efficacy and achievement in a preparatory chemistry course

Science.gov (United States)

Garcia, Carmen Alicia

Self-efficacy is a person's own perception about performing a task with a certain level of proficiency (Bandura, 1986). An important affective aspect of learning chemistry is chemistry self-efficacy (CSE). Several researchers have found chemistry self-efficacy to be a fair predictor of achievement in chemistry. This study was done in a college preparatory chemistry class for science majors exploring chemistry self-efficacy and its change as it relates to achievement. A subscale of CAEQ, Chemistry Attitudes and Experiences Questionnaire (developed by Dalgety et al, 2003) as well as student interviews were used to determine student chemistry self-efficacy as it changed during the course. The questionnaire was given to the students five times during the semester: in the first class and the class before each the four tests taken through the semester. Twenty-six students, both men and women, of the four major races/ethnicities were interviewed three times during the semester and events that triggered changes in CSE were followed through the interviews. HLM (hierarchical linear modeling) was used to model the results of the CSE surveys. Among the findings, women who started at significantly lower CSE than men accomplished a significant gain by the end of the semester. Blacks' CSE trends through the semester were found to be significantly different from the rest of the ethnicities.

Sodium characterization during the starting period of a sodium loop

International Nuclear Information System (INIS)

Lievens, F.; Parmentier, C.; Soenen, M.

1976-01-01

A sodium loop for analytical chemistry studies has been built by S.C.K./C.E.N. at Mol Belgium. Its first working period was used to test analytical methods, to characterize the sodium and to define the operating parameters of the loop. This report covers the working parameters of the loop, the characterization of the filling sodium and its purity evolution during the first working period of the loop

Green Chemistry Pedagogy

Science.gov (United States)

Kolopajlo, Larry

2017-02-01

This chapter attempts to show how the practice of chemistry teaching and learning is enriched by the incorporation of green chemistry (GC) into lectures and labs. To support this viewpoint, evidence from a wide range of published papers serve as a cogent argument that GC attracts and engages both science and nonscience students, enhances chemistry content knowledge, and improves the image of the field, while preparing the world for a sustainable future. Published pedagogy associated with green and sustainable chemistry is critically reviewed and discussed.

On the importance and origin of aromatic interactions in chemistry and biodisciplines

Czech Academy of Sciences Publication Activity Database

Riley, Kevin Eugene; Hobza, Pavel

2013-01-01

Roč. 46, č. 4 (2013), s. 927-936 ISSN 0001-4842 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058 Institutional support: RVO:61388963 Keywords : pi-pi interactions * potential-energy surface * ab-initio calculation * benzene dimer * intermolecular interaction * protein rubredoxin Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 24.348, year: 2013

Chemistry Notes

Science.gov (United States)

School Science Review, 1976

1976-01-01

Described are eight chemistry experiments and demonstrations applicable to introductory chemistry courses. Activities include: measure of lattice enthalpy, Le Chatelier's principle, decarboxylation of soap, use of pocket calculators in pH measurement, and making nylon. (SL)

Fundamentals of nuclear chemistry

International Nuclear Information System (INIS)

Matel, L.; Dulanska, S.

2013-01-01

This text-book is an introductory text in nuclear chemistry and radiochemistry, aimed on university undergraduate students in chemistry and related disciplines (physics, nuclear engineering). It covers the key aspects of modern nuclear chemistry. The text begins with basic theories in contemporary physics. It relates nuclear phenomena to key divisions of chemistry such as atomic structure, spectroscopy, equilibria and kinetics. It also gives an introduction to sources of ionizing radiation, detection of ionizing radiation, nuclear power industry and accident on nuclear installations as well as basic knowledge's of radiobiology. This book is essential reading for those taking a first course in nuclear chemistry and is a useful companion to other volumes in physical and analytical chemistry. It will also be of use to those new to working in nuclear chemistry or radiochemistry.

Handbook of heterocyclic chemistry

National Research Council Canada - National Science Library

Katritzky, Alan R

2010-01-01

... Heterocyclic Chemistry I (1984) Comprehensive Heterocyclic Chemistry II (1996) Comprehensive Heterocyclic Chemistry III (2008) Comprehensive Organic Functional Group Transformations I (1995) Compreh...

Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

KAUST Repository

Rachidi, Mariam El

2017-06-23

Cycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below ∼900K. This paper discusses the development of a detailed high- and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non-cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl+O reaction was investigated at the UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory in a time-dependent master equation framework. Comparisons with analogous cyclohexane or non-cyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application.

Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

KAUST Repository

Rachidi, Mariam El; Mehl, Marco; Pitz, William J.; Mohamed, Samah; Sarathy, Mani

2017-01-01

Cycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below ∼900K. This paper discusses the development of a detailed high- and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non-cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl+O reaction was investigated at the UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory in a time-dependent master equation framework. Comparisons with analogous cyclohexane or non-cyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application.

Control in personnel exposure of RCD/FCD facility RLG during the period 2005 - 2008

International Nuclear Information System (INIS)

Murali, S.; Thanamani, S.; Sapkal, J.A.; Bairwa, Satya Manoj

2010-01-01

Full text: Radio Chemistry Wing, RLG, houses Radio Chemistry Division and Fuel Chemistry Division and certain common utility services. The personnel in the facility carry out radiochemical operations involving isotopes of Pu and other actinides. The HP Unit, Radio Chemistry Wing provides essential safety coverage to the personnel of the facility. The lab personnel of RCD/FCD facility at RLG carry out active operations, such operations held in suitable containment systems, under the HP supervision by RHC Unit advising safe work practices. The lab personnel are provided with monitoring programmes viz. TLD, Bio-assay and Lung counting periodically. Presently the dose limit for occupational exposure is 20 mSv per annum with 100 mSv for 5 consecutive calendar years. The present paper on TLD dose report enlists the details of the personnel exposure year wise and highlights the control in personnel exposure due to the safe procedures followed. The decreasing trend in the average personnel exposure over the period 2005 - 2008 validates the practice of adherence to safety procedures, though the amount of activity handled in the facility has increased by a few folds

Dicyclopentadiene Hydrogenation in Trickle Bed Reactor under Forced Periodic Control

Czech Academy of Sciences Publication Activity Database

Skála, D.; Hanika, Jiří

2008-01-01

Roč. 62, č. 2 (2008), s. 215-218 ISSN 1336-7242 R&D Projects: GA MPO(CZ) FT-TA/039 Institutional research plan: CEZ:AV0Z40720504 Keywords : periodic control * trickle -bed reactor * dicyclopentadiene Subject RIV: CI - Industrial Chemistry, Chemical Engineering

Chemistry Dashboard

Science.gov (United States)

The Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The Chemistry Dashboard provides access to a variety of information on over 700,000 chemicals currently in use.

Studies In Theoretical High Energy Particle Physics

Energy Technology Data Exchange (ETDEWEB)

Keung, Wai Yee [Univ. of Illinois, Chicago, IL (United States)

2017-07-01

This is a final technical report for grant no. DE-SC0007948 describing research activities in theoretical high energy physics at University of Illinois at Chicago for the whole grant period from July 1, 2012 to March 31, 2017.

Recent progress in orbital-free density functional theory (recent advances in computational chemistry)

CERN Document Server

Wesolowski, Tomasz A

2013-01-01

This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory. The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research. Readership: Graduate students, academics and researchers in computational chemistry. Atomic & molecular physicists, theoretical physicists, theoretical chemists, physical chemists and chemical physicists.

Evaluation of stream chemistry trends in US Geological Survey reference watersheds, 1970-2010.

Science.gov (United States)

Mast, M Alisa

2013-11-01

The Hydrologic Benchmark Network (HBN) is a long-term monitoring program established by the US Geological Survey in the 1960s to track changes in the streamflow and stream chemistry in undeveloped watersheds across the USA. Trends in stream chemistry were tested at 15 HBN stations over two periods (1970-2010 and 1990-2010) using the parametric Load Estimator (LOADEST) model and the nonparametric seasonal Kendall test. Trends in annual streamflow and precipitation chemistry also were tested to help identify likely drivers of changes in stream chemistry. At stations in the northeastern USA, there were significant declines in stream sulfate, which were consistent with declines in sulfate deposition resulting from the reductions in SO₂ emissions mandated under the Clean Air Act Amendments. Sulfate declines in stream water were smaller than declines in deposition suggesting sulfate may be accumulating in watershed soils and thereby delaying the stream response to improvements in deposition. Trends in stream chemistry at stations in other part of the country generally were attributed to climate variability or land disturbance. Despite declines in sulfate deposition, increasing stream sulfate was observed at several stations and appeared to be linked to periods of drought or declining streamflow. Falling water tables might have enhanced oxidation of organic matter in wetlands or pyrite in mineralized bedrock thereby increasing sulfate export in surface water. Increasing sulfate and nitrate at a station in the western USA were attributed to release of soluble salts and nutrients from soils following a large wildfire in the watershed.

Evaluation of stream chemistry trends in US Geological Survey reference watersheds, 1970-2010

Science.gov (United States)

Mast, M. Alisa

2013-01-01

The Hydrologic Benchmark Network (HBN) is a long-term monitoring program established by the US Geological Survey in the 1960s to track changes in the streamflow and stream chemistry in undeveloped watersheds across the USA. Trends in stream chemistry were tested at 15 HBN stations over two periods (1970–2010 and 1990–2010) using the parametric Load Estimator (LOADEST) model and the nonparametric seasonal Kendall test. Trends in annual streamflow and precipitation chemistry also were tested to help identify likely drivers of changes in stream chemistry. At stations in the northeastern USA, there were significant declines in stream sulfate, which were consistent with declines in sulfate deposition resulting from the reductions in SO2 emissions mandated under the Clean Air Act Amendments. Sulfate declines in stream water were smaller than declines in deposition suggesting sulfate may be accumulating in watershed soils and thereby delaying the stream response to improvements in deposition. Trends in stream chemistry at stations in other part of the country generally were attributed to climate variability or land disturbance. Despite declines in sulfate deposition, increasing stream sulfate was observed at several stations and appeared to be linked to periods of drought or declining streamflow. Falling water tables might have enhanced oxidation of organic matter in wetlands or pyrite in mineralized bedrock thereby increasing sulfate export in surface water. Increasing sulfate and nitrate at a station in the western USA were attributed to release of soluble salts and nutrients from soils following a large wildfire in the watershed.

Organic chemistry on Titan

Science.gov (United States)

Chang, S.; Scattergood, T.; Aronowitz, S.; Flores, J.

1979-01-01

Features taken from various models of Titan's atmosphere are combined in a working composite model that provides environmental constraints within which different pathways for organic chemical synthesis are determined. Experimental results and theoretical modeling suggest that the organic chemistry of the satellite is dominated by two processes: photochemistry and energetic particle bombardment. Photochemical reactions of CH4 in the upper atmosphere can account for the presence of C2 hydrocarbons. Reactions initiated at various levels of the atmosphere by cosmic rays, Saturn 'wind', and solar wind particle bombardment of a CH4-N2 atmospheric mixture can account for the UV-visible absorbing stratospheric haze, the reddish appearance of the satellite, and some of the C2 hydrocarbons. In the lower atmosphere photochemical processes will be important if surface temperatures are sufficiently high for gaseous NH3 to exist. It is concluded that the surface of Titan may contain ancient or recent organic matter (or both) produced in the atmosphere.

Materials Chemistry

CERN Document Server

Fahlman, Bradley D

2011-01-01

The 2nd edition of Materials Chemistry builds on the strengths that were recognized by a 2008 Textbook Excellence Award from the Text and Academic Authors Association (TAA). Materials Chemistry addresses inorganic-, organic-, and nano-based materials from a structure vs. property treatment, providing a suitable breadth and depth coverage of the rapidly evolving materials field. The 2nd edition continues to offer innovative coverage and practical perspective throughout. After briefly defining materials chemistry and its history, seven chapters discuss solid-state chemistry, metals, semiconducting materials, organic "soft" materials, nanomaterials, and materials characterization. All chapters have been thoroughly updated and expanded with, for example, new sections on ‘soft lithographic’ patterning, ‘click chemistry’ polymerization, nanotoxicity, graphene, as well as many biomaterials applications. The polymer and ‘soft’ materials chapter represents the largest expansion for the 2nd edition. Each ch...

Formation of molecular bromine from the reaction of ozone with deliquesced NaBr aerosol: Evidence for interface chemistry

Czech Academy of Sciences Publication Activity Database

Hunt, S. W.; Roeselová, Martina; Wang, W.; Wingen, L. M.; Knipping, E. M.; Tobias, D. J.; Dabdub, D.; Finlayson-Pitts, B. J.

2004-01-01

Roč. 108, - (2004), s. 11559-11572 ISSN 1089-5639 Grant - others:NSF(US) 0209719; NSF(US) 0431512 Institutional research plan: CEZ:AV0Z4055905 Keywords : ozone * sea-salt aerosol * molecular dynamics simulation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.639, year: 2004

Final Report. Research in Theoretical High Energy Physics

Energy Technology Data Exchange (ETDEWEB)

Greensite, Jeffrey P. [San Francisco State Univ., CA (United States); Golterman, Maarten F.L. [San Francisco State Univ., CA (United States)

2015-04-30

Grant-supported research in theoretical high-energy physics, conducted in the period 1992-2015 is briefly described, and a full listing of published articles result from those research activities is supplied.

3. Theoretical Physics Division

International Nuclear Information System (INIS)

For the period September 1980 - Aug 1981, the studies in theoretical physics divisions have been compiled under the following headings: in nuclear physics, nuclear structure, nuclear reactions and intermediate energies; in particle physics, NN and NantiN interactions, dual topological unitarization, quark model and quantum chromodynamics, classical and quantum field theories, non linear integrable equations and topological preons and Grand unified theories. A list of publications, lectures and meetings is included [fr

Disequilibrium Chemistry in the Solar Nebula and Early Solar System: Implications for the Chemistry of Comets

Science.gov (United States)

Fegley, Bruce, Jr.

1997-12-01

that polyoxymethylene (polymerized formaldehyde or POM) is a constituent of the C- H-O-N particles emitted from comet P/Halley (e.g., Huebner 1987; Huebner et aL 1987; Mitchell et al. 1987). If actually present in the C-H-O-N particles, POM is also a product of disequilibrating processes which took place in the solar nebula and/or in a presolar environment. Taken together, the observations listed above indicate that a variety of disequilibrating processes such as the kinetic inhibition of thermochemical reactions, grain catalyzed chemistry, lightning induced shock chemistry, and photochemistry played an important role in establishing the chemistry and molecular composition of comet P/Halley in particular and presumably cometary material in general. However, the observational data do not by themselves constrain the timing and/or location of these various processes. This paper reviews the relevant observational data and attempts to quantify as far as possible by using current theoretical models and experimental data the relative importance of equilibrium and disequilibrium processes for the chemistry of comets. "Key" experimental and observational measurements which are important for better constraints on cometary origins are proposed. Finally, important measurements to be made by a comet nucleus sample return mission such as Rosetta are also suggested.

Quantum chemistry

CERN Document Server

Lowe, John P

1993-01-01

Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

ICE CHEMISTRY IN STARLESS MOLECULAR CORES

Energy Technology Data Exchange (ETDEWEB)

Kalvans, J., E-mail: juris.kalvans@venta.lv [Engineering Research Institute “Ventspils International Radio Astronomy Center” of Ventspils University College, Inzenieru 101, Ventspils, LV-3601 (Latvia)

2015-06-20

Starless molecular cores are natural laboratories for interstellar molecular chemistry research. The chemistry of ices in such objects was investigated with a three-phase (gas, surface, and mantle) model. We considered the center part of five starless cores, with their physical conditions derived from observations. The ice chemistry of oxygen, nitrogen, sulfur, and complex organic molecules (COMs) was analyzed. We found that an ice-depth dimension, measured, e.g., in monolayers, is essential for modeling of chemistry in interstellar ices. Particularly, the H{sub 2}O:CO:CO{sub 2}:N{sub 2}:NH{sub 3} ice abundance ratio regulates the production and destruction of minor species. It is suggested that photodesorption during the core-collapse period is responsible for the high abundance of interstellar H{sub 2}O{sub 2} and O{sub 2}H and other species synthesized on the surface. The calculated abundances of COMs in ice were compared to observed gas-phase values. Smaller activation barriers for CO and H{sub 2}CO hydrogenation may help explain the production of a number of COMs. The observed abundance of methyl formate HCOOCH{sub 3} could be reproduced with a 1 kyr, 20 K temperature spike. Possible desorption mechanisms, relevant for COMs, are gas turbulence (ice exposure to interstellar photons) or a weak shock within the cloud core (grain collisions). To reproduce the observed COM abundances with the present 0D model, 1%–10% of ice mass needs to be sublimated. We estimate that the lifetime for starless cores likely does not exceed 1 Myr. Taurus cores are likely to be younger than their counterparts in most other clouds.

Nonparametric Inference for Periodic Sequences

KAUST Repository

Sun, Ying

2012-02-01

This article proposes a nonparametric method for estimating the period and values of a periodic sequence when the data are evenly spaced in time. The period is estimated by a "leave-out-one-cycle" version of cross-validation (CV) and complements the periodogram, a widely used tool for period estimation. The CV method is computationally simple and implicitly penalizes multiples of the smallest period, leading to a "virtually" consistent estimator of integer periods. This estimator is investigated both theoretically and by simulation.We also propose a nonparametric test of the null hypothesis that the data have constantmean against the alternative that the sequence of means is periodic. Finally, our methodology is demonstrated on three well-known time series: the sunspots and lynx trapping data, and the El Niño series of sea surface temperatures. © 2012 American Statistical Association and the American Society for Quality.

Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry

Czech Academy of Sciences Publication Activity Database

Jungwirth, Pavel; Tobias, D. J.

2001-01-01

Roč. 105, č. 43 (2001), s. 10468-10472 ISSN 1089-5647 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : air-solution interface * salt solutions * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.379, year: 2001

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

Science.gov (United States)

Rokob, Tibor András; Srnec, Martin; Rulíšek, Lubomír

2012-05-21

In the last decade, we have witnessed substantial progress in the development of quantum chemical methodologies. Simultaneously, robust solvation models and various combined quantum and molecular mechanical (QM/MM) approaches have become an integral part of quantum chemical programs. Along with the steady growth of computer power and, more importantly, the dramatic increase of the computer performance to price ratio, this has led to a situation where computational chemistry, when exercised with the proper amount of diligence and expertise, reproduces, predicts, and complements the experimental data. In this perspective, we review some of the latest achievements in the field of theoretical (quantum) bioinorganic chemistry, concentrating mostly on accurate calculations of the spectroscopic and physico-chemical properties of open-shell bioinorganic systems by wave-function (ab initio) and DFT methods. In our opinion, the one-to-one mapping between the calculated properties and individual molecular structures represents a major advantage of quantum chemical modelling since this type of information is very difficult to obtain experimentally. Once (and only once) the physico-chemical, thermodynamic and spectroscopic properties of complex bioinorganic systems are quantitatively reproduced by theoretical calculations may we consider the outcome of theoretical modelling, such as reaction profiles and the various decompositions of the calculated parameters into individual spatial or physical contributions, to be reliable. In an ideal situation, agreement between theory and experiment may imply that the practical problem at hand, such as the reaction mechanism of the studied metalloprotein, can be considered as essentially solved.

Solvent-Free Wittig Reaction: A Green Organic Chemistry Laboratory Experiment

Science.gov (United States)

Leung, Sam H.; Angel, Stephen A.

2004-01-01

Some Wittig reactions can be carried out by grinding the reactants in a mortar with a pestle for about 20 minutes, as per investigation. A laboratory experiment involving a solvent-free Wittig reaction that can be completed in a three-hour sophomore organic chemistry laboratory class period, are developed.

A prototype expert system 'SMART' for water chemistry control in reactor water circuits

International Nuclear Information System (INIS)

Rangarajan, S.; Narasimhan, S.V.

1998-01-01

The operational safety of a power plant depends mainly on the material compatibility of the system materials with the environment. However, for an operating plant, the material is almost fixed and hence one can improve the safety by controlling the surrounding environment. From the economy point of view, the plant availability factor as well as plant life extension (PLEX) are important considerations and these necessitate a systematic approach for continuous parametric monitoring, rapid data analysis and diagnosis for controlling the water chemistry regime. A prototype expert system 'SMART' was developed in BASIC language. The expert system consists of four modules. The DATA HANDLER module controls all the data handling functions and graphical display of the data parameters. It also generates weekly and monthly reports of the water chemistry data. The DATA INTERPRETER module compares the experimental data with the theoretically calculated values and predicts the presence of impurity ingress in the system. The CHEMISTRY EXPERT contains the knowledge base about the various sub-systems. All the water chemistry specifications are translated in the form of IF... THEN.. rules and are stored in this module. The expert system inferences with the forward chain reasoning mechanism to identify the diagnostic parameters by consulting the knowledge base and applying the appropriate rules. The ACTION EXPERT module collects all the diagnostic parameters and suggests the operator, the remedial actions/counter measures that should be taken immediately. This rule based system can be expanded to accommodate different water chemistry regimes. (author)

Fission product chemistry and aerosol behaviour in the primary circuit of a pressurised water reactor under severe accident conditions

International Nuclear Information System (INIS)

Bowsher, B.R.

1985-09-01

Three key accident sequences are considered covering a representative range of different environments of pressure, flow, temperature history and degree of zircaloy oxidation, and their principle thermal hydraulic and physical characteristics affecting chemistry behaviour are identified. Inventories, chemical forms and timing of fission product release are summarized together with the major sources of structural materials and their release characteristics. Chemistry of each main fission product species is reviewed from available experimental and/or theoretical data. Studies modelling primary circuit fission product behaviour are reviewed. Requirements for further study are assessed. (UK)

Coordination chemistry of technetium as related to nuclear medicine

International Nuclear Information System (INIS)

Srivastava, S.C.; Richards, P.

1982-01-01

Significant advances have been made in the area of technetium coordination chemistry during the last five years. The main driving force behind this recent surge of interest in the field has been due to the practical application of technetium-99m in the rapidly growing speciality of nuclear medicine. Technetium-99 is one of the products of nuclear fission reactions, but it was the development of the molybdenum-99-technetium-99m generator about two decades ago that provided the basis for the development of radiopharmaceuticals routinely used in modern diagnostic applications. The chemistry of this element has proven to be quite rich owing to its multiple oxidation states and variable geometry. This can be attributed to its position in the middle of the periodic table. Diagnostic radiopharmaceuticals comprise predominantly III, IV and V oxidation states of Tc and involve a variety of coordination complexes. Even though the chemistry of Tc has been slow to evolve, recent synthetic advances have provided a more scientific basis for the study of a number of compounds with diverse coordination geometries and structures. Ligands with oxygen, nitrogen and sulfur donor atoms have been utilized to elucidate various aspects of the coordination chemistry of Tc. Single crystal X-ray structural analysis has been extensively used to characterize Tc complexes and thus construct a firm foundation for the study of synthetic and mechanistic aspects of the chemistry of this element. (author)

Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency

Energy Technology Data Exchange (ETDEWEB)

Rintelman, Jamie Marie [Iowa State Univ., Ames, IA (United States)

2004-12-19

Chemistry is a field of great breadth and variety. It is this diversity that makes for both an interesting and challenging field. My interests have spanned three major areas of theoretical chemistry: applications, method development, and method evaluation. The topics presented in this thesis are as follows: (1) a multi-reference study of the geometries and relative energies of four atom silicon carbide clusters in the gas phase; (2) the reaction of acetylene on the Si(100)-(2x1) surface; (3) an improvement to the Effective Fragment Potential (EFP) solvent model to enable the study of reactions in both aqueous and nonaqueous solution; and (4) an evaluation of the size consistency of Multireference Perturbation Theory (MRPT). In the following section, the author briefly discusses two topics central to, and present throughout, this thesis: Multi-reference methods and Quantum Mechanics/Molecular Mechanics (QM/MM) methods.

Annual Report 1984. Chemistry Department

DEFF Research Database (Denmark)

Funck, Jytte; Nielsen, Ole John

This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, an......, analytical- and organic chemistry, environmental chemistry, polymer chemistry, geochemistry and waste disposal, radical chemistry, positron annihilation, mineral processing, and general.......This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry...

Annual report 1984 Chemistry Department

International Nuclear Information System (INIS)

Funck, J.; Larsen, E.; Nielsen, O.J.

1985-03-01

This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, analytical- and organic chemistry , environmental chemistry, polymer chemistry, geochemistry and waste disposal, radical chemistry, positron annihilation, mineral processing, and general. (author)

Annual report 1987 Chemistry Department

International Nuclear Information System (INIS)

Funck, J.; Larsen, E.; Nielsen, O.J.

1988-04-01

This report contains a brief survey of the main activities in the Chemistry Department. The names and abstracts of all articles and reports published and lectures given in 1987 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, analytical- and organic chemistry, environmental chemistry, polymer chemistry, radical chemistry, mineral processing, and general. 13 ills., (author)

Annual report 1985 Chemistry Department

International Nuclear Information System (INIS)

Funck, J.; Larsen, E.; Nielsen, O.J.

1986-03-01

This report contains a brief survey of the main activities in the Chemistry Department. All particles and reports published and lectures given in 1985 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, analytical- and organic chemistry, environmental chemistry, polymer chemistry, geochemistry and waste disposal, radical chemistry, positron annihilation, mineral processing, and general. (author)

Annual report 1982 chemistry department

International Nuclear Information System (INIS)

Larsen, E.; Nielsen, O.J.

1983-04-01

The work going on in the Risoe National Laboratory, Chemistry Department is briefly surveyed by a presentation of all articles and reports published in 1982. The facilities and equipment are barely mentioned. The papers are divided into eight activities: 1. neutron activation analysis 2. analytical- and organic chemistry 3. environmental chemistry 4. polymer chemistry 5. geochemistry 6. radical chemistry 7. poitron annihilation 8. uranium process chemistry. (author)

Shutdown Chemistry Process Development for PWR Primary System

Energy Technology Data Exchange (ETDEWEB)

Sung, K.B. [Korea Electric Power Research Institute, Taejeon (Korea, Republic of)

1997-12-31

This study report presents the shutdown chemistry of PWR primary system to reduce and remove the radioactive corrosion products which were deposited on the nuclear fuel rods surface and the outside of core like steam generator channel head, RCS pipings etc. The major research results are the follows ; the deposition radioactive mechanism of corrosion products, the radiochemical composition, the condition of coolant chemistry to promote the dissolution of radioactive cobalt and nickel ferrite, the control method of dissolved hydrogen concentration in the coolant by the mechanical and chemical methods. The another part of study is to investigate the removal characteristics of corrosion product ions and particles by the demineralization system to suggest the method which the system could be operate effectively in shut-down purification period. (author). 19 refs., 25 figs., 48 tabs.

Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry

Czech Academy of Sciences Publication Activity Database

Habartová, Alena; Valsaraj, K. T.; Roeselová, Martina

2013-01-01

Roč. 117, č. 38 (2013), s. 9205-9215 ISSN 1089-5639 R&D Projects: GA ČR GA13-06181S Institutional support: RVO:61388963 Keywords : aerosol * air bubbles * interfacial concentration Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.775, year: 2013

Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin

Czech Academy of Sciences Publication Activity Database

Ghoran, S.H.; Atabaki, V.; Babaei, E.; Olfatkhah, S.R.; Dušek, Michal; Eigner, Václav; Soltani, A.; Khalaji, A.D.

2016-01-01

Roč. 66, Jun (2016), s. 27-32 ISSN 0045-2068 R&D Projects: GA ČR GA15-12653S; GA MŠk LO1603 EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : cytotoxicity * NMR * sesquiterpene coumarin * theoretical study * TD-DFT * X-ray Subject RIV: CC - Organic Chemistry Impact factor: 3.231, year: 2016

Ecological periodic tables for benthic macrofaunal usage of estuarine habitats

Science.gov (United States)

Southwood (1977: Journal of Animal Ecology 46: 337-365), in his presidential address to the British Ecological Society, compared the situation in ecology to that in chemistry before the development of the chemical periodic table when each fact, for example, the solubility or reac...

Atom-at-a-time chemistry

International Nuclear Information System (INIS)

Nagame, Yuichiro

2009-01-01

Several techniques of the analytical chemistry in 'Atom-at-a-time chemistry' for transactinide elements have been developed. In this report a representative example in these techniques is introduced with the results. The contents are the single-atom chemistry, the chemical experiments on transactinide elements, liquid phase chemistry (the ion exchange behavior of Rutherfordium), gas phase chemistry (the chemistry of atomic No.112 element), and future development. (M.H.)

USSR Report Chemistry

National Research Council Canada - National Science Library

1986-01-01

Contents: Adsorption, Chemistry,Alkaloids, Analytical Chemistry, Catalysis,Chemical Industry,,Coal Gasification, Combustion, Electrochemistry,Explosives and Explosions, Fertilizers, Free Radicals, Inorganic...

Green Chemistry Metrics with Special Reference to Green Analytical Chemistry

OpenAIRE

Marek Tobiszewski; Mariusz Marć; Agnieszka Gałuszka; Jacek Namieśnik

2015-01-01

The concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor, EATOS, and Eco-Scale are described. Both the well-establis...

Marcoule Institute for Separation Chemistry - 2009-2012 Scientific report

International Nuclear Information System (INIS)

Pellet-Rostaing, Stephane; Zemb, Thomas

2013-01-01

; 6 - Evolving Interfaces in Materials; 7 - Scattering and diffraction; 8 - Microscopies; 9 - Mesoscopic Modelization and Theoretical Chemistry. However, a large fraction of crucial results are obtained and published in common between teams within ICSM, via collaborations. Five focussed objectives of the research actions undertaken guide the choice of financially supported priorities within the large autonomy of creative chemists working at ICSM: - Understand chemical mechanisms underlying processes of chemical separation; - Optimize known methods for separation, in order to imagine, propose and test new separation methods, including supramolecular systems; - Anticipate the life-cycle of materials used in the context of nuclear and alternative energy productions; - Develop theory, with special attention to mesoscopic modelling, a well as develop methods of characterisation of fluid and solid samples: small angle scattering as well as environmental electronic microscopy; - Develop 'Green Chemistry' in all its facets, including sono-chemistry

Chemistry of Small Organic Molecules on Snow Grains: The Applicability of Artificial Snow for Environmental Studies

Czech Academy of Sciences Publication Activity Database

Kurková, R.; Ray, D.; Nachtigallová, Dana; Klán, P.

2011-01-01

Roč. 45, č. 8 (2011), s. 3430-3436 ISSN 0013-936X R&D Projects: GA MŠk LC512 Grant - others:GA ČR(CZ) GAP503/10/0947 Institutional research plan: CEZ:AV0Z40550506 Keywords : water-ice * photochemical decomposition * dibenzyl- ketones Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.228, year: 2011

Theoretical Chemistry and Electrochemistry

Indian Academy of Sciences (India)

Administrator

Faradaic rectification; (ii) effect of diffuse double layer on electrode kinetics; (iii) accel- erated Tafel plots for ... NAL during 1970–1975, Rangarajan embarked upon developing a Systems Analysis approach to all ... chemical systems, mechanism of electrochemical crystallization, adsorption isotherms at electrode surfaces ...

Theoretical Chemistry and Electrochemistry

Indian Academy of Sciences (India)

Administrator

... double layer employing statistical mechanical models and functional analysis, which occupies a central place in ... Indian National Science Academy, Third World Academy of Sciences, Palit Lectureship and Life time ... port and cooperation.

Analysis of Insertion of Environmental Issues in two Degree Course Chemistry of a Public University

Directory of Open Access Journals (Sweden)

Thiago do Nascimento Silva

2017-12-01

Full Text Available This work consists in a research on the inclusion of environmental matters in two degree courses of Chemistry in a public university. We started from the idea that discussing environmental issues in the academic context, in particular in the context of the Degree in Chemistry, is being very necessary nowadays, due to what society is going through, which is what we call "environmental crisis". Our main objective was to identify how the formation of the Chemistry teacher in these two courses has contemplated the inclusion of environmental issues as defined in the guidelines of official documents which they are subjected to. To structure all our discussion, we had as the theoretical background the production cycle of the curriculum policies developed by Ball and Bowe (1992, establishing this research in three main contexts presented by them (context influence, text production context and practice context. Therefore, a documental research in the national curriculum guidelines that drive the training of teachers / Chemistry teachers and educational projects of each course was conducted as well as interviews with coordinators and teachers of these courses, trying to understand the inclusion of discussions and questions that lead to an environmentally oriented education.

Theoretical and experimental study of charge transfer through DNA: Impact of mercury attached to mismatched base pairs

Czech Academy of Sciences Publication Activity Database

Kratochvílová, Irena; Golan, Martin; Vala, M.; Špérová, M.; Weiter, M.; Páv, Ondřej; Šebera, Jakub; Rosenberg, Ivan; Sychrovský, Vladimír

2014-01-01

Roč. 21, č. 1 (2014), s. 16 ISSN 1211-5894. [Discussions in Structural Molecular Biology. Annual Meeting of the Czech Society for Structural Biology /12./. 13.03.2014-15.03.2014, Nové Hrady] Institutional support: RVO:61388963 ; RVO:68378271 Keywords : metallo-DNA * T-Hg-T * steady-state fluorescence * charge transfer Subject RIV: CF - Physical ; Theoretical Chemistry

Manifestations of metacognitive activity during the collaborative planning of chemistry practical investigations

Science.gov (United States)

Mathabathe, Kgadi Clarrie; Potgieter, Marietjie

2017-07-01

This paper elaborates a process followed to characterise manifestations of cognitive regulation during the collaborative planning of chemistry practical investigations. Metacognitive activity was defined as the demonstration of planning, monitoring, control and evaluation of cognitive activities by students while carrying out the chemistry task. Inherent in collaborative learning is the social aspect of metacognition, which in this study was evidenced in social cognitive regulation (notably of intra- and interpersonal metacognitive regulations) as groups of students went about planning their practical investigations. Discussions of two of the learning groups (n = 4; n = 3) as they planned the extended practical investigation were recorded, transcribed and analysed for indicators of any inherent metacognitive activity. The process of characterising the manifestations of metacognition resulted in the development of a coding system which specifies not only the regulatory strategies at play but the type of regulation (self or other), the area of regulation (cognition, task performance or behaviour) as well as the depth of regulatory contributions (high or low). The fine-grained coding system allowed for a finer theoretical elucidation of the social nature of metacognition. The implications of this study for metacognition and chemistry education research are highlighted.

Strongly Correlated Systems Theoretical Methods

CERN Document Server

Avella, Adolfo

2012-01-01

The volume presents, for the very first time, an exhaustive collection of those modern theoretical methods specifically tailored for the analysis of Strongly Correlated Systems. Many novel materials, with functional properties emerging from macroscopic quantum behaviors at the frontier of modern research in physics, chemistry and materials science, belong to this class of systems. Any technique is presented in great detail by its own inventor or by one of the world-wide recognized main contributors. The exposition has a clear pedagogical cut and fully reports on the most relevant case study where the specific technique showed to be very successful in describing and enlightening the puzzling physics of a particular strongly correlated system. The book is intended for advanced graduate students and post-docs in the field as textbook and/or main reference, but also for other researchers in the field who appreciates consulting a single, but comprehensive, source or wishes to get acquainted, in a as painless as po...

Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case

Science.gov (United States)

Springborg, Michael; Molayem, Mohammad; Kirtman, Bernard

2017-09-01

A theoretical treatment for the orbital response of an infinite, periodic system to a static, homogeneous, magnetic field is presented. It is assumed that the system of interest has an energy gap separating occupied and unoccupied orbitals and a zero Chern number. In contrast to earlier studies, we do not utilize a perturbation expansion, although we do assume the field is sufficiently weak that the occurrence of Landau levels can be ignored. The theory is developed by analyzing results for large, finite systems and also by comparing with the analogous treatment of an electrostatic field. The resulting many-electron Hamilton operator is forced to be hermitian, but hermiticity is not preserved, in general, for the subsequently derived single-particle operators that determine the electronic orbitals. However, we demonstrate that when focusing on the canonical solutions to the single-particle equations, hermiticity is preserved. The issue of gauge-origin dependence of approximate solutions is addressed. Our approach is compared with several previously proposed treatments, whereby limitations in some of the latter are identified.

Exoplanetary Atmospheres—Chemistry, Formation Conditions, and Habitability

Science.gov (United States)

Agúndez, Marcelino; Moses, Julianne I; Hu, Yongyun

2016-01-01

Characterizing the atmospheres of extrasolar planets is the new frontier in exoplanetary science. The last two decades of exoplanet discoveries have revealed that exoplanets are very common and extremely diverse in their orbital and bulk properties. We now enter a new era as we begin to investigate the chemical diversity of exoplanets, their atmospheric and interior processes, and their formation conditions. Recent developments in the field have led to unprecedented advancements in our understanding of atmospheric chemistry of exoplanets and the implications for their formation conditions. We review these developments in the present work. We review in detail the theory of atmospheric chemistry in all classes of exoplanets discovered to date, from highly irradiated gas giants, ice giants, and super-Earths, to directly imaged giant planets at large orbital separations. We then review the observational detections of chemical species in exoplanetary atmospheres of these various types using different methods, including transit spectroscopy, Doppler spectroscopy, and direct imaging. In addition to chemical detections, we discuss the advances in determining chemical abundances in these atmospheres and how such abundances are being used to constrain exoplanetary formation conditions and migration mechanisms. Finally, we review recent theoretical work on the atmospheres of habitable exoplanets, followed by a discussion of future outlook of the field. PMID:28057962

Exoplanetary Atmospheres-Chemistry, Formation Conditions, and Habitability.

Science.gov (United States)

Madhusudhan, Nikku; Agúndez, Marcelino; Moses, Julianne I; Hu, Yongyun

2016-12-01

Characterizing the atmospheres of extrasolar planets is the new frontier in exoplanetary science. The last two decades of exoplanet discoveries have revealed that exoplanets are very common and extremely diverse in their orbital and bulk properties. We now enter a new era as we begin to investigate the chemical diversity of exoplanets, their atmospheric and interior processes, and their formation conditions. Recent developments in the field have led to unprecedented advancements in our understanding of atmospheric chemistry of exoplanets and the implications for their formation conditions. We review these developments in the present work. We review in detail the theory of atmospheric chemistry in all classes of exoplanets discovered to date, from highly irradiated gas giants, ice giants, and super-Earths, to directly imaged giant planets at large orbital separations. We then review the observational detections of chemical species in exoplanetary atmospheres of these various types using different methods, including transit spectroscopy, Doppler spectroscopy, and direct imaging. In addition to chemical detections, we discuss the advances in determining chemical abundances in these atmospheres and how such abundances are being used to constrain exoplanetary formation conditions and migration mechanisms. Finally, we review recent theoretical work on the atmospheres of habitable exoplanets, followed by a discussion of future outlook of the field.

The New Color of Chemistry: Green Chemistry

OpenAIRE

Zuhal GERÇEK

2012-01-01

Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provid...

Nuclear chemistry in the traditional chemistry program

International Nuclear Information System (INIS)

Kleppinger, E.W.

1993-01-01

The traditional undergraduate program for chemistry majors, especially at institutions devoted solely to undergraduate education, has limited space for 'special topics' courses in areas such as nuclear and radiochemistry. A scheme is proposed whereby the basic topics covered in an introductury radiochemistry course are touched upon, and in some cases covered in detail, at some time during the four-year sequence of courses taken by a chemistry major. (author) 6 refs.; 7 tabs

Annual report 1986 chemistry department

International Nuclear Information System (INIS)

Funck, J.; Larsen, E.; Nielsen, O.J.

1987-03-01

This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1986 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, analytical- and organic chemistry, environmental chemistry, polymer chemistry, radical chemistral, mineral processing, and general. (author)

Chemistry of complexing molecules and environment. Report of the working group of the Cea ''mission environment''; Chimie des complexants en environnements. Rapport du groupe de travail de la mission environnement

Energy Technology Data Exchange (ETDEWEB)

Petit, J C

1998-07-01

The Working group 'Chemistry of Complexing Molecules and Environment' of the Mission Environment (AG/ENV) identified themes for an original positioning of CEA on important issues of environmental research if a sufficiently strong demand appears. The research of CEA on the environment should be complementary to actions undertaken by other partners (official institutions, research organizations and industrial firms). The themes suggested are: the synthesis of new chelating molecules and new materials having specific properties, with the support of theoretical chemistry and modeling, analytical physical chemistry and speciation of species in relation to their eco-toxicity and their biogeochemical mobility in the natural environment. These themes, illustrated by examples of actions in progress at CEA or likely to be launched quickly, draw largely from recognized competences of the teams, generally developed for finalized nuclear applications: experimental, theoretical and instrumental competences. (author)

Moderator Chemistry Program

International Nuclear Information System (INIS)

Dewitt, L.V.; Gibbs, A.; Lambert, D.P.; Bohrer, S.R.; Fanning, R.L.; Houston, M.W.; Stinson, S.L.; Deible, R.W.; Abdel-Khalik, S.I.

1990-11-01

Over the past fifteen months, the Systems Chemistry Group of the Reactor Engineering Department has undertaken a comprehensive study of the Department's moderator chemistry program at Savannah River Site (SRS). An internal review was developed to formalize and document this program. Objectives were as outlined in a mission statement and action plan. In addition to the mission statement and action plan, nine separate task reports have been issued during the course of this study. Each of these task reports is included in this document as a chapter. This document is an organized compilation of the individual reports issued by the Systems Chemistry Group in assessment of SRS moderator chemistry to determine if there were significant gaps in the program as ft existed in October, 1989. While these reviews found no significant gaps in that mode of operation, or any items that adversely affected safety, items were identified that could be improved. Many of the items have already been dear with or are in the process of completion under this Moderator Chemistry Program and other Reactor Restart programs. A complete list of the items of improvement found under this assessment is found in Chapter 9, along with a proposed time table for correcting remaining items that can be improved for the chemistry program of SRS reactors. An additional external review of the moderator chemistry processes, recommendations, and responses to/from the Reactor Corrosion Mitigation Committee is included as Appendix to this compilation

Publicising chemistry in a multicultural society through chemistry outreach

Directory of Open Access Journals (Sweden)

Joyce D. Sewry

2011-11-01

Full Text Available Given the emphasis in Higher Education on community engagement in South Africa and the importance of international collaboration, we discuss a joint approach to chemistry outreach in two countries on two continents with widely differing target school audiences. We describe the history of the partnership between the chemistry departments at Rhodes University and the University of Bristol and provide an outline of the chemistry content of their outreach initiatives, the modes of delivery, the advantages to both departments and their students for involvement in various levels of outreach, the challenges they still face and additional opportunities that such work facilitated. The lecture demonstration ‘A Pollutant’s Tale’ was presented to thousands of learners all over the world, including learners at resource-deprived schools in South Africa. Challenges to extend outreach activities in South Africa include long travelling distances, as well as a lack of facilities (such as school halls and electricity at schools. Outreach activities not only impacted on the target audience of young learners, they also impacted upon the postgraduate and other chemistry students taking part in these initiatives. This collaboration strengthened both institutions and their outreach work and may also lead to chemistry research collaborations between the academics involved.

Variation of the Effectiveness of Hydrogen Water Chemistry in a Boiling Water Reactor during Startup Operations

International Nuclear Information System (INIS)

Yeh, Tsung-Kuang; Wang, Mei-Ya

2012-09-01

For mitigating intergranular stress corrosion cracking (IGSCC) in an operating boiling water reactor (BWR), the technology of hydrogen water chemistry (HWC) aiming at coolant chemistry improvement has been adopted worldwide. However, the hydrogen injection system employed in this technology was designed to operate only at power levels greater than 30% of the rated power or at coolant temperatures of greater than 450 deg. F. This system is usually in an idle and standby mode during a startup operation. The coolant in a BWR during a cold shutdown normally contains a relatively high level of dissolved oxygen from intrusion of atmospheric air. Accordingly, the structural materials in the primary coolant circuit (PCC) of a BWR could be exposed to a strongly oxidizing environment for a short period of time during a subsequent startup operation. At some plants, the feasibility of hydrogen water chemistry during startup operations has been studied, and its effectiveness on suppressing SCC initiation was evaluated. It is technically difficult to directly procure water chemistry data at various locations of an operating reactor. Accordingly, the impact of startup operation on water chemistry in the PCC of a BWR operating under normal water chemistry (NWC) or HWC can only be theoretically evaluated through computer modelling. In this study, a well-developed computer code DEMACE was used to investigate the variations in redox species concentration and in electrochemical corrosion potential (ECP) of components in the PCC of a domestic BWR during startup operations in the presence of HWC. Simulations were carried out for [H2] FW s ranging from 0.0 to 2.0 parts per million (ppm) and for power levels ranging from 2.5% to 11.3% during startup operations. Our analyses indicated that for power levels with steam generation in the core, a higher power level would tend to promote a more oxidizing coolant environment for the structural components and therefore lead to less HWC

Chemistry Progress and Civilization in Ancient China

Institute of Scientific and Technical Information of China (English)

JIANG Yu-Qian; RUAN Shu-Xiang; TANG Shan; SHUAI Zhi-Gang

2011-01-01

@@ During the 6,000 years of Chinese civilization, chemistry has played an essential role.The bronzed chime bells of the Warring States Period (475-221 BC) unearthed in Hubei Province shows not only the excellence in musical instruments in ancient China, but also the technological advances in metallurgy.Chinese alchemy was not originated from the quest to turn common metals to gold, instead, it was for searching medicines for longevity of human beings, mostly practised by Taoists.

A Case Study of Prior Knowledge, Learning Approach and Conceptual Change in an Introductory College Chemistry Tutorial Program.

Science.gov (United States)

Braathen, Per Christian; Hewson, Peter W.

This paper presents a case study involving a small group of students enrolled in a tutorial program learning introductory college chemistry. The underlying theoretical framework of this investigation was a constructivist view of learning, but more specifically it was based on Ausubel's theory of meaningful learning. The findings of this…

Swelling and Interlayer Chemistry of Layered MWW Zeolites MCM-22 and MCM-56 with High Al Content

Czech Academy of Sciences Publication Activity Database

Roth, Wieslaw Jerzy; Čejka, Jiří; Millini, R.; Montanari, E.; Gil, B.; Kubů, Martin

2015-01-01

Roč. 27, č. 13 (2015), s. 4620-4629 ISSN 0897-4756 R&D Projects: GA ČR(CZ) GAP106/12/0189 EU Projects: European Commission(XE) 604307 - CASCATBEL Institutional support: RVO:61388955 Keywords : MESOPOROUS MOLECULAR-SIEVES * CATALYTIC-PROPERTIES * STRUCTURE PRESERVATION Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.407, year: 2015

American Association for Clinical Chemistry

Science.gov (United States)

... Find the answer to your question IN CLINICAL CHEMISTRY Hs-cTnI as a Gatekeeper for Further Cardiac ... Online Harmonization.net Commission on Accreditation in Clinical Chemistry American Board of Clinical Chemistry Clinical Chemistry Trainee ...

Proceedings of the 17. Annual Meeting of the Brazilian Chemistry Society; 7. National Symposium on Inorganic Chemistry. Abstracts

International Nuclear Information System (INIS)

1994-01-01

These 17. Annual Meeting of the Brazilian Chemistry Society and 7. National Symposium on Inorganic Chemistry present several subjects of different interests for the participants, including sections about inorganic chemistry; organic chemistry; environmental chemistry; technological chemistry; electrochemistry; physical chemistry; photochemistry; chemical education; natural products; analytical chemistry and biological chemistry. (C.G.C.)

Annual report 1988 Chemistry Department

International Nuclear Information System (INIS)

Funck, J.; Neve Larsen, Aa.; Larsen, E.; Nielsen, O.J.

1989-05-01

This report contains a brief survey of the main activities in the Chemistry Department. The names and abstracts of all articles and reports published and lectures given in 1988 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, analytical- and organic chemistry, environmental chemistry, polymer chemistry, chemical reactivity, mineral processing, and general. (author)

Annual report 1989 Chemistry Department

International Nuclear Information System (INIS)

Funck, J.; Neve Larsen, Aa.; Larsen, E.; Nielsen, O.J.

1990-03-01

This report contains a brief survey of the main activities in the Chemistry Department. The names and abstracts of all articles and reports published and lectures given in 1989 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, analytical- and organic chemistry, environmental chemistry, polymer chemistry, chemical reactivity, mineral processing, and general. (author)

Why Teach Environmental Chemistry?

Science.gov (United States)

Gardner, Marjorie H.

1974-01-01

Discusses the importance of teaching environmental chemistry in secondary school science classes, and outlines five examples of environmental chemistry problems that focus on major concepts of chemistry and have critical implications for human survival and well-being. (JR)

Theoretical and Conceptual Frameworks Used in Research on Family-School Partnerships

Science.gov (United States)

Yamauchi, Lois A.; Ponte, Eva; Ratliffe, Katherine T.; Traynor, Kevin

2017-01-01

This study investigated the theoretical frameworks used to frame research on family-school partnerships over a five-year period. Although many researchers have described their theoretical approaches, little has been written about the diversity of frameworks used and how they are applied. Coders analyzed 215 journal articles published from 2007 to…

Entropy method of measuring and evaluating periodicity of quasi-periodic trajectories

Science.gov (United States)

Ni, Yanshuo; Turitsyn, Konstantin; Baoyin, Hexi; Junfeng, Li

2018-06-01

This paper presents a method for measuring the periodicity of quasi-periodic trajectories by applying discrete Fourier transform (DFT) to the trajectories and analyzing the frequency domain within the concept of entropy. Having introduced the concept of entropy, analytical derivation and numerical results indicate that entropies increase as a logarithmic function of time. Periodic trajectories typically have higher entropies, and trajectories with higher entropies mean the periodicities of the motions are stronger. Theoretical differences between two trajectories expressed as summations of trigonometric functions are also derived analytically. Trajectories in the Henon-Heiles system and the circular restricted three-body problem (CRTBP) are analyzed with the indicator entropy and compared with orthogonal fast Lyapunov indicator (OFLI). The results show that entropy is a better tool for discriminating periodicity in quasiperiodic trajectories than OFLI and can detect periodicity while excluding the spirals that are judged as periodic cases by OFLI. Finally, trajectories in the vicinity of 243 Ida and 6489 Golevka are considered as examples, and the numerical results verify these conclusions. Some trajectories near asteroids look irregular, but their higher entropy values as analyzed by this method serve as evidence of frequency regularity in three directions. Moreover, these results indicate that applying DFT to the trajectories in the vicinity of irregular small bodies and calculating their entropy in the frequency domain provides a useful quantitative analysis method for evaluating orderliness in the periodicity of quasi-periodic trajectories within a given time interval.

Ion chemistry at elevated ion–molecule interaction energies in a selected ion flow-drift tube: reactions of H3O+, NO+ and O2+ with saturated aliphatic ketones

Czech Academy of Sciences Publication Activity Database

Spesyvyi, Anatolii; Smith, D.; Španěl, Patrik

2017-01-01

Roč. 19, č. 47 (2017), s. 31714-31723 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GJ17-13157Y EU Projects: European Commission(XE) 674911 - IMPACT Institutional support: RVO:61388955 Keywords : reactions of H3O+, NO+ and O2+ * SIFT-MS Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.123, year: 2016

Water chemistry control at FBTR

International Nuclear Information System (INIS)

Panigrahi, B.S.; Jambunathan, D.; Suresh Kumar, K.V.; Ramanathan, V.; Srinivasan, G.; Ramalingam, P.V.

2008-01-01

Condenser cooling and service water systems together serve as the cooling water system of Fast Breeder Test Reactor (FBTR). Palar river water serves as the make-up to the cooling water system. Initially, the service water system alone was commissioned in phases depending upon the arrival of auxiliary equipments at site. During this period, the water was not treated chemically and it also inadvertently remained stagnant for some time in some systems. Thereafter, a threshold chemical treatment was started. However, pin-hole leaks and reduced flow through the heat exchangers were observed and therefore chemical cleaning of headers was done and small diameter pipelines were replaced. Following this a full fledged chemistry control with proprietary formulations was initiated. Later the condenser cooling system was commissioned and the chemical treatment was reviewed. With adoption of improved monitoring methodology and treatment formulation satisfactory corrosion control (< 3 mpy) with minimum deposition problem in this system could be achieved. The primary coolant (primary sodium) of FBTR transfers the nuclear heat to the secondary coolant (secondary sodium) that in turn transfers heat to water in Once Through Steam Generator (OTSG) to generate superheated steam (480 deg C at 125 bar). Efficient water chemistry control plays the vital role in minimizing corrosion related failures of steam generator tubes and ensuring steam generator tube integrity. Therefore, the technical specifications of chemistry parameters of feed/steam water at FBTR are made very stringent to maintain the purity of water at the best attainable level. To meet this stringent feed water and steam quality specifications, online monitoring techniques have been employed in the steam/water circuit to get continuous information about the purity. These monitors have helped significantly in achieving the required feed water quality and running the steam generator for more than 25000 hours without any tube

Frontiers in Gold Chemistry

OpenAIRE

Ahmed A. Mohamed

2015-01-01

Basic chemistry of gold tells us that it can bond to sulfur, phosphorous, nitrogen, and oxygen donor ligands. The Frontiers in Gold Chemistry Special Issue covers gold complexes bonded to the different donors and their fascinating applications. This issue covers both basic chemistry studies of gold complexes and their contemporary applications in medicine, materials chemistry, and optical sensors. There is a strong belief that aurophilicity plays a major role in the unending applications of g...

Advanced Chemistry Laboratory

Data.gov (United States)

Federal Laboratory Consortium — Description/History: Chemistry laboratoryThe Advanced Chemistry Laboratory (ACL) is a unique facility designed for working with the most super toxic compounds known...

A teacher preparation course in the social representation construction concerning being teacher of Chemistry

Directory of Open Access Journals (Sweden)

Camila Lima Miranda

2015-08-01

Full Text Available The role of a pre-service teacher education in a construction of social representation about being teacher is the topic of this study, which included the participation of 44 first year and 27 last year undergraduate students from a course of chemistry. The theoretical lens used was Theory of Social Representation. Open questionnaires in which students had to write about their personal view about working as Chemistry teacher were used. In their answers were observed two categories: characteristics and vision of teaching. Comparing the characteristics that those students propose to the achievement of teaching and learning processes was perceived that the attitudes and pedagogical practices were suggest by both groups, what reinforces the many representations about teaching built even before start pre-service teacher education. In the social representation of last year students was observed that the characteristics and vision of teaching no longer centered on the teacher. In addition, was identified the expansion of the components of representation, by adding speeches and contents related to chemistry teaching (particularly the use of everyday life, the understanding phenomena, approached during graduation.

Introducing Chemistry Students to the "Real World" of Chemistry

Science.gov (United States)

Brown, Michael E.; Cosser, Ronald C.; Davies-Coleman, Michael T.; Kaye, Perry T.; Klein, Rosalyn; Lamprecht, Emmanuel; Lobb, Kevin; Nyokong, Tebello; Sewry, Joyce D.; Tshentu, Zenixole R.; van der Zeyde, Tino; Watkins, Gareth M.

2010-01-01

A majority of chemistry graduates seek employment in a rapidly changing chemical industry. Our attempts to provide the graduates with skills in entrepreneurship and the ability to understand and communicate with their chemical engineering colleagues, in addition to their fundamental knowledge of chemistry, are described. This is done at…

Deaerating operation during startup periods in Japanese BWRs

International Nuclear Information System (INIS)

Maeda, K.

2002-01-01

The IGSCC has been mitigated by application of effective countermeasures on water chemistry environment. Hydrogen water chemistry (HWC) has been implemented to reduce the reactor water dissolved oxygen concentration and electrochemical corrosion potential (ECP) during plant operation to reduced crack growth rate of in sensitized stainless steel. But the HWC has not been implemented during startup periods. The crack growth rate of sensitized stainless steel will increase obviously during startup period by increasing in temperature under high dissolved oxygen conditions [1]. The deaerating operation has been applied routinely in Japanese BWRs to reduce reactor water dissolved oxygen quickly and easily before plant startup [2,3]. The main condenser is vacuumed up before start in the deaerating operation. The reactor is connected with the main condenser by opening the main steam bypass valves or the main steam drain valves. The deaerating operation is started with keeping the reactor water temperature about 70 to 90 degrees centigrade. The deaerating operation will come to an end when the reactor water dissolved concentration will decrease below 200 ppb. This paper shows the procedure and actual results of deaerating operation. (authors)

Theoretical Investigation of the Effect of the Rare Gas Matrices on the Vibrational Spectra of Solvated Molecular Ions: Cu+CO

Czech Academy of Sciences Publication Activity Database

Bludský, Ota; Šilhan, Martin; Nachtigall, Petr

2002-01-01

Roč. 117, č. 20 (2002), s. 9298-9305 ISSN 0021-9606 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : vibrational spectra * solvated molecular ions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.998, year: 2002

Summer Schools In Nuclear Chemistry

International Nuclear Information System (INIS)

Clark, Sue; Herbert, Mieva; Mantica, Paul

2006-01-01

This the report for the 5 year activities for the ACS Summer Schools in Nuclear and Radiochemistry. The American Chemical Society's Summer Schools in Nuclear and Radiochemistry were held at Brookhaven National Laboratory (Upton, NY) and San Jose State University (San Jose, CA) during the award period February 1, 2002 to January 31, 2007. The Summer Schools are intensive, six-week program involving both a lecture component covering fundamental principles of nuclear chemistry and radiochemistry and a laboratory component allowing hands-on experience for the students to test many of the basic principles they learn about in lecture. Each site hosted 12 undergraduate students annually, and students received coursework credits towards their undergraduate degrees. Up to 7 student credit hours were earned at San Jose State University, and Brookhaven students received up to 6 college credits through BNL's management partner, SUNY Stony Brook. Funding from the award period covered travel, housing, educational expenses, and student stipends, for the 24 undergraduate participants. Furthermore, funding was also used to cover expenses for lecturers and staff to run the programs at the two facilities. The students were provided with nuclear and radiochemistry training equivalent to a three-hour upper-level undergraduate course along with a two-hour hands-on laboratory experience within the six-week summer period. Lectures were held 5 days per week. Students completed an extensive laboratory sequence, as well as radiation safety training at the start of the Summer Schools. The summer school curriculum was enhanced with a Guest Lecture series, as well as through several one-day symposia and organized field trips to nuclear-related research and applied science laboratories. This enrichment afforded an opportunity for students to see the broader impacts of nuclear science in today's world, and to experience some of the future challenges through formal and informal discussions with

An Overview on the South Korean Scientific Production in the Field of Chemistry (1993–2012

Directory of Open Access Journals (Sweden)

Edoardo Magnone

2014-05-01

Full Text Available The present review seeks to take stock of the South Korean publication activity on the field of chemistry by analyzing systematically all chemistry-related scholarly communications collected in the Web of Science (WOS database published by at least one Korean author or Korean institute- or university-affiliated author from 1993 to 2012. The studied parameters included the growth in number of the communications, as well as the language-, document-, category-, source-, organization-, and collaboration-wise distribution of the South Korean communications. A total of 5660 communications on chemistry were found to be published by South Korean researchers during the aforementioned period of time, and South Korea was the 15th country (1.77% in the world in terms of informational communication activity in chemistry.

Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab lnitio Molecular Dynamics Simulations and Quantum Chemistry Calculations

Czech Academy of Sciences Publication Activity Database

Delcroix, Pauline; Pagliai, M.; Cardini, G.; Bégué, D.; Hanoune, B.

2015-01-01

Roč. 119, č. 38 (2015), s. 9785-9793 ISSN 1089-5639 Institutional support: RVO:61388963 Keywords : hydrogen bond dynamics * chemical equilibria * liquid water Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.883, year: 2015

Islam - Science Integration Approach in Developing Chemistry Individualized Education Program (IEP for Students with Disabilities

Directory of Open Access Journals (Sweden)

Jamil Suprihatiningrum

2017-11-01

Full Text Available The paper is based on a research which tries to explore, explain and describe Islam - science integration approach to develop an Individualized Education Program (IEP for students with disabilities in chemistry lesson. As a qualitative case study, this paper is aimed at investigating how Islam - science integration approach can be underpinned for developing the IEP for Chemistry. Participants were recruited purposively and data were collected by interviews; documents’ analysis; and experts’ assessment (i.e. material experts, inclusive education experts, media experts, chemistry teachers and support teachers, then analyzed using content-analysis. The result shows Islam - science integration approach can be a foundation to develop the chemistry IEP by seeking support for the verses of the Qur'an and corresponding hadiths. Even although almost all the subject matter in chemistry can be integrated with Islamic values, this study only developed two contents, namely Periodic System of Elements and Reaction Rate.

In-Package Chemistry Abstraction

Energy Technology Data Exchange (ETDEWEB)

P.S. Domski

2003-07-21

The work associated with the development of this model report was performed in accordance with the requirements established in ''Technical Work Plan for Waste Form Degradation Modeling, Testing, and Analyses in Support of SR and LA'' (BSC 2002a). The in-package chemistry model and in-package chemistry model abstraction are developed to predict the bulk chemistry inside of a failed waste package and to provide simplified expressions of that chemistry. The purpose of this work is to provide the abstraction model to the Performance Assessment Project and the Waste Form Department for development of geochemical models of the waste package interior. The scope of this model report is to describe the development and validation of the in-package chemistry model and in-package chemistry model abstraction. The in-package chemistry model will consider chemical interactions of water with the waste package materials and the waste form for commercial spent nuclear fuel (CSNF) and codisposed high-level waste glass (HLWG) and N Reactor spent fuel (CDNR). The in-package chemistry model includes two sub-models, the first a water vapor condensation (WVC) model, where water enters a waste package as vapor and forms a film on the waste package components with subsequent film reactions with the waste package materials and waste form--this is a no-flow model, the reacted fluids do not exit the waste package via advection. The second sub-model of the in-package chemistry model is the seepage dripping model (SDM), where water, water that may have seeped into the repository from the surrounding rock, enters a failed waste package and reacts with the waste package components and waste form, and then exits the waste package with no accumulation of reacted water in the waste package. Both of the submodels of the in-package chemistry model are film models in contrast to past in-package chemistry models where all of the waste package pore space was filled with water. The

In-Package Chemistry Abstraction

International Nuclear Information System (INIS)

P.S. Domski

2003-01-01

The work associated with the development of this model report was performed in accordance with the requirements established in ''Technical Work Plan for Waste Form Degradation Modeling, Testing, and Analyses in Support of SR and LA'' (BSC 2002a). The in-package chemistry model and in-package chemistry model abstraction are developed to predict the bulk chemistry inside of a failed waste package and to provide simplified expressions of that chemistry. The purpose of this work is to provide the abstraction model to the Performance Assessment Project and the Waste Form Department for development of geochemical models of the waste package interior. The scope of this model report is to describe the development and validation of the in-package chemistry model and in-package chemistry model abstraction. The in-package chemistry model will consider chemical interactions of water with the waste package materials and the waste form for commercial spent nuclear fuel (CSNF) and codisposed high-level waste glass (HLWG) and N Reactor spent fuel (CDNR). The in-package chemistry model includes two sub-models, the first a water vapor condensation (WVC) model, where water enters a waste package as vapor and forms a film on the waste package components with subsequent film reactions with the waste package materials and waste form--this is a no-flow model, the reacted fluids do not exit the waste package via advection. The second sub-model of the in-package chemistry model is the seepage dripping model (SDM), where water, water that may have seeped into the repository from the surrounding rock, enters a failed waste package and reacts with the waste package components and waste form, and then exits the waste package with no accumulation of reacted water in the waste package. Both of the submodels of the in-package chemistry model are film models in contrast to past in-package chemistry models where all of the waste package pore space was filled with water. The current in

Stability of 2 ',3 ' and 3 ',5 ' cyclic nucleotides in formamide and in water: a theoretical insight into the factors controlling the accumulation of nucleic acid building blocks in a prebiotic pool

Czech Academy of Sciences Publication Activity Database

Cassone, Giuseppe; Šponer, Jiří; Saija, F.; Di Mauro, E.; Saitta, A. M.; Šponer, Judit E.

2017-01-01

Roč. 19, č. 3 (2017), s. 1817-1825 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GA14-12010S Institutional support: RVO:68081707 Keywords : density- functional theory * liquid formamide * 2,3-cyclic nucleotides * molecular-dynamics Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.123, year: 2016