Relevant bibliographies by topics / Statistical mechanics in chemistry

Academic literature on the topic 'Statistical mechanics in chemistry'

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Published: 10 December 2022
Last updated: 28 January 2023

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Journal articles on the topic "Statistical mechanics in chemistry"

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Schmidt, E. "Statistical Mechanics (an Introduction)." Zeitschrift für Physikalische Chemie 189, Part_2 (January 1995): 273. http://dx.doi.org/10.1524/zpch.1995.189.part_2.273.

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Croll, Stuart G. "Statistical Mechanics of Solids." Progress in Organic Coatings 51, no. 2 (November 2004): 161. http://dx.doi.org/10.1016/j.porgcoat.2003.12.001.

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Raj, Nixon, Timothy H. Click, Haw Yang, and Jhih-Wei Chu. "Structure-mechanics statistical learning uncovers mechanical relay in proteins." Chemical Science 13, no. 13 (2022): 3688–96. http://dx.doi.org/10.1039/d1sc06184d.

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Protein residues exhibit specific routes of mechanical relay as the adaptive responses to substrate binding or dissociation. On such physically contiguous connections, residues experience prominent changes in their coupling strengths.
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Eisenberg, Bob. "Setting Boundaries for Statistical Mechanics." Molecules 27, no. 22 (November 18, 2022): 8017. http://dx.doi.org/10.3390/molecules27228017.

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Statistical mechanics has grown without bounds in space. Statistical mechanics of noninteracting point particles in an unbounded perfect gas is widely used to describe liquids like concentrated salt solutions of life and electrochemical technology, including batteries. Liquids are filled with interacting molecules. A perfect gas is a poor model of a liquid. Statistical mechanics without spatial bounds is impossible as well as imperfect, if molecules interact as charged particles, as nearly all atoms do. The behavior of charged particles is not defined until boundary structures and values are defined because charges are governed by Maxwell’s partial differential equations. Partial differential equations require boundary structures and conditions. Boundary conditions cannot be defined uniquely ‘at infinity’ because the limiting process that defines ‘infinity’ includes such a wide variety of structures and behaviors, from elongated ellipses to circles, from light waves that never decay, to dipolar fields that decay steeply, to Coulomb fields that hardly decay at all. Boundaries and boundary conditions needed to describe matter are not prominent in classical statistical mechanics. Statistical mechanics of bounded systems is described in the EnVarA system of variational mechanics developed by Chun Liu, more than anyone else. EnVarA treatment does not yet include Maxwell equations.
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Francl, Michelle M. "An Introduction to Statistical Mechanics." Journal of Chemical Education 82, no. 1 (January 2005): 175. http://dx.doi.org/10.1021/ed082p175.

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Vojta, G. "Statistical Mechanics of Nonequilibrium Processes." Zeitschrift für Physikalische Chemie 206, Part_1_2 (January 1998): 273–74. http://dx.doi.org/10.1524/zpch.1998.206.part_1_2.273.

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Friedrich, Bretislav, and Dudley Herschbach. "Statistical mechanics of pendular molecules." International Reviews in Physical Chemistry 15, no. 1 (March 1996): 325–44. http://dx.doi.org/10.1080/01442359609353187.

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Einav, Tal, Linas Mazutis, and Rob Phillips. "Statistical Mechanics of Allosteric Enzymes." Journal of Physical Chemistry B 120, no. 26 (April 29, 2016): 6021–37. http://dx.doi.org/10.1021/acs.jpcb.6b01911.

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Bleam, William F. "Atomic theories of phyllosilicates: Quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry." Reviews of Geophysics 31, no. 1 (February 1993): 51–73. http://dx.doi.org/10.1029/92rg01823.

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Krenos, John. "Physical Chemistry: Thermodynamics (Horia Metiu); Physical Chemistry: Statistical Mechanics (Horia Metiu); Physical Chemistry: Kinetics (Horia Metiu); Physical Chemistry: Quantum Mechanics (Horia Metiu)." Journal of Chemical Education 85, no. 2 (February 2008): 206. http://dx.doi.org/10.1021/ed085p206.

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Dissertations / Theses on the topic "Statistical mechanics in chemistry"

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Matek, Christian C. A. "Statistical mechanics of nucleic acids under mechanical stress." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:ce44cf50-2001-4f54-8e57-d1757f709fd6.

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In this thesis, the response of DNA and RNA to linear and torsional mechanical stress is studied using coarse-grained models. Inspired by single-molecule assays developed over the last two decades, the end-to-end extension, buckling and torque response behaviour of the stressed molecules is probed under conditions similar to experimentally used setups. Direct comparison with experimental data yields excellent agreement for many conditions. Results from coarse-grained simulations are also compared to the predictions of continuum models of linear polymer elasticity. A state diagram for supercoiled DNA as a function of twist and tension is determined. A novel confomational state of mechanically stressed DNA is proposed, consisting of a plectonemic structure with a denaturation bubble localized in its end-loop. The interconversion between this novel state and other, known structural motifs of supercoiled DNA is studied in detail. In particular, the influence of sequence properties on the novel state is investigated. Several possible implications for supercoiled DNA structures in vivo are discussed. Furthermore, the dynamical consequences of coupled denaturation and writhing are studied, and used to explain observations from recent single molecule experiments of DNA strand dynamics. Finally, the denaturation behaviour, topology and dynamics of short DNA minicircles is studies using coarse-grained simulations. Long-range interactions in the denaturation behaviour of the system are observed. These are induced by the topology of the system, and are consistent with results from recent molecular imaging studies. The results from coarse-grained simulations are related to modelling of the same system in all-atom simulations and a local denaturation model of DNA, yielding insight into the applicability of these different modelling approaches to study different processes in nucleic acids.
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Farhat, Hikmat. "Studies in computational methods for statistical mechanics of fluids." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape10/PQDD_0026/NQ50157.pdf.

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Rah, Kyun-Il. "Statistical mechanics and the viscosity of simple and molecular liquids." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2000. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape3/PQDD_0029/NQ64653.pdf.

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Hu, Zhonghan. "Transport properties, optical response and slow dynamics of ionic liquids." Diss., University of Iowa, 2007. http://ir.uiowa.edu/etd/160.

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Apte, Pankaj A. "Phase equilibria and nucleation in condensed phases a statistical mechanical study /." Columbus, Ohio : Ohio State University, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1135876018.

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Swaminathan, Narasimhan. "Stress-defect transport interactions in ionic solids." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/28273.

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Thesis (M. S.)--Mechanical Engineering, Georgia Institute of Technology, 2009.
Committee Chair: Qu, Jianmin; Committee Member: Kohl,Paul A.; Committee Member: Liu, Meilin; Committee Member: McDowell, David L.; Committee Member: Zhu, Ting.
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Ochs, Leonard Ryder. "A statistical mechanical non-lattice coordination theory to describe the solution thermodynamics of polymer mixtures." Diss., The University of Arizona, 1993. http://hdl.handle.net/10150/186340.

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A theoretical model has been developed to advance the study of the thermodynamics of highly concentrated binary polymer solutions. This statistical mechanical theory was developed to allow the modeling of the molar Gibbs and Helmholtz free energies of mixing as well as the standard derived functions, such as the solvent and solute activities, and the molar enthalpies and entropies of mixing. Three major results have been generated from this work: (1) The polymer/solvent interactions can be partitioned into a coordination term, which leads to a configurational entropy, and an interaction energy of mixing term, which leads to the standard enthalpy of mixing; (2) The temperature dependence of the enthalpy of mixing yields an interaction energy of mixing which incorporates an additional entropy of mixing which is present for all types of systems, even athermal mixtures; and (3) The theory enables the use of experimentally obtained enthalpies of mixing to be used directly in the prediction of solvent activities, and experimentally determined solvent activities to be used as a predictor of the enthalpies of mixing without differentiating the experimental data. The theory was tested on fifteen binary systems. These systems had a range of physical property characteristics, from mixtures which can be considered almost ideal, to highly non-ideal athermal polymer solutions, to aqueous polymer solutions. The studied systems were; benzene/cyclopentane, benzene/cyclohexane, benzene/biphenyl, benzene/diphenylmethane, benzene/1,2-diphenylethane, cyclohexane/bicyclohexyl, n-hexane/n-hexadecane, toluene/polystyrene, chloroform/polystyrene, methylethylketone/polystyrene, cyclohexane/polystyrene, benzene/polypropylene glycol, benzene/polyethylene glycol, water/glucose, and water/polyethylene glycol. Parameters for each of these systems and components are tabulated. The experimental solvent activity data are graphed with the regression lines, and the experimental enthalpy of mixing data are graphed with the curves predicted from the solvent activity parameters. The average relative error of fit for the regression of the solvent activity data up to a polymer volume fraction of about 0.85 is less than ±0.0035, while for the entire solvent activity data set it is ±0.025. The average relative error of fit for the molar enthalpy of mixing predictions (excluding the water/PEG data) is less than ±0.005.
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Pham, Tony. "Theoretical Investigations of Gas Sorption and Separation in Metal-Organic Materials." Scholar Commons, 2015. http://scholarcommons.usf.edu/etd/5759.

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Metal--organic frameworks (MOFs) are porous crystalline materials that are synthesized from rigid organic ligands and metal-containing clusters. They are highly tunable as a number of different structures can be made by simply changing the organic ligand and/or metal ion. MOFs are a promising class of materials for many energy-related applications, including H2 storage and CO2 capture and sequestration. Computational studies can provide insights into MOFs and the mechanism of gas sorption and separation. Theoretical studies on existing MOFs are performed to determine what structural characteristics leads to favorable gas sorption mechanisms. The results from these studies can provide insights into designing new MOFs that are tailored for specific applications. In this work, grand canonical Monte Carlo (GCMC) simulations were performed in various MOFs to understand the gas sorption mechanisms and identify the favorable sorption sites in the respective materials. Experimental observables such as sorption isotherms and associated isosteric heat of adsorption, Qst, values can be generated using this method. Outstanding agreement with experimental measurements engenders confidence in a variety of molecular level predictions. Explicit many-body polarization effects were shown to be important for the modeling of gas sorption in highly charged/polar MOFs that contain open-metal sites. Indeed, this was demonstrated through a series of simulation studies in various MOFs with rht topology that contain such sites. Specifically, the inclusion of many-body polarization interactions was essential to reproduce the experimentally observed sorption isotherms and Qst values and capture the binding of sorbate molecules onto the open-metal sites in these MOFs. This work also presents computational studies on a family of pillared square grid that are water-stable and display high CO2 sorption and selectivity. These MOFs are deemed promising for industrial applications and CO2 separations. Simulations in these materials revealed favorable interactions between the CO2 molecules and the SiF62- pillars. Further, the compound with the smallest pore size exhibits the highest selectivity for CO2 as demonstrated through both experimental and theoretical studies. Many other MOFs with intriguing sorption properties are investigated in this work and their sorption mechanisms have been discerned through molecular simulation.
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Llano, Jorge. "Modern Computational Physical Chemistry : An Introduction to Biomolecular Radiation Damage and Phototoxicity." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4224.

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The realm of molecular physical chemistry ranges from the structure of matter and the fundamental atomic and molecular interactions to the macroscopic properties and processes arising from the average microscopic behaviour.

Herein, the conventional electrodic problem is recast into the simpler molecular problem of finding the electrochemical, real chemical, and chemical potentials of the species involved in redox half-reactions. This molecular approach is followed to define the three types of absolute chemical potentials of species in solution and to estimate their standard values. This is achieved by applying the scaling laws of statistical mechanics to the collective behaviour of atoms and molecules, whose motion, interactions, and properties are described by first principles quantum chemistry. For atomic and molecular species, calculation of these quantities is within the computational implementations of wave function, density functional, and self-consistent reaction field theories. Since electrons and nuclei are the elementary particles in the realm of chemistry, an internally consistent set of absolute standard values within chemical accuracy is supplied for all three chemical potentials of electrons and protons in aqueous solution. As a result, problems in referencing chemical data are circumvented, and a uniform thermochemical treatment of electron, proton, and proton-coupled electron transfer reactions in solution is enabled.

The formalism is applied to the primary and secondary radiation damage to DNA bases, e.g., absorption of UV light to yield electronically excited states, formation of radical ions, and transformation of nucleobases into mutagenic lesions as OH radical adducts and 8-oxoguanine. Based on serine phosphate as a model compound, some insight into the direct DNA strand break mechanism is given.

Psoralens, also called furocoumarins, are a family of sensitizers exhibiting cytostatic and photodynamic actions, and hence, they are used in photochemotherapy. Molecular design of more efficient photosensitizers can contribute to enhance the photophysical and photochemical properties of psoralens and to reduce the phototoxic reactions. The mechanisms of photosensitization of furocoumarins connected to their dark toxicity are examined quantum chemically.

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Siretskiy, Alexey. "Monte Carlo Simulations of the Equilibrium Properties of Semi-stiff Polymer Chains : Efficient Sampling from Compact to Extended Structures." Doctoral thesis, Uppsala universitet, Fysikalisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-151618.

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Polymers is a class of molecules which can have many different structures due to a large number of degrees of freedom. Many biopolymers, e.g. DNA, but also synthetic macromolecules have special structural features due to their backbone stiffness. Since such structural properties are important for e.g. the biological function, a lot of effort has been put into the investigation of the configurational properties of semi-stiff molecules. A theoretical treatment of these systems is often accompanied by computer simulations. The main idea is to compare theoretically derived models with experimental results for real polymers. Using Monte Carlo simulations, I have investigated how this computational technique can build a bridge between theoretical models and experimentally observed phenomena. The effort was mainly directed to develop sampling techniques, for efficiently exploring the configurational space of semi-stiff chains in a wide range of structures. The work was concentrated on compact conformations, since they, as is well known from previous studies, are difficult to sample using conventional methods. In my studies I have shown that the simple and, at a first glance, time consuming method of bead-by-bead regrow as a way of changing the configuration of a semi-stiff chain gave very promising and encouraging results when combined with modern simulation techniques, like Entropic Sampling with the Wang-Landau algorithm. The resulting simulation package was also suitable for parallelization which resulted in a further speed-up of the calculations. In addition to the more elaborate sampling methods, I also investigated external conditions to induce compaction of a semi-stiff polymer. In the case of a polyampholyte the condensing agent could be a multivalent salt, creating effective attraction between the loops of the chain, while for neutral polymers, an external field and the geometry of the confining volume can induce a compaction.
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Books on the topic "Statistical mechanics in chemistry"

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Physical chemistry: Statistical mechanics. New York, NY: Taylor & Francis Group, 2006.

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Goodisman, Jerry. Statistical mechanics for chemists. New York: Wiley, 1997.

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Kubo, Ryogo. Statistical Physics II: Nonequilibrium Statistical Mechanics. Berlin, Heidelberg: Springer Berlin Heidelberg, 1985.

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Introduction to modern statistical mechanics. New York: Oxford University Press, 1987.

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1931-, Berry R. Stephen, Rice Stuart Alan 1932-, and Ross John 1926-, eds. Matter in equilibrium: Statistical mechanics and thermodynamics. 2nd ed. New York: Oxford University Press, 2002.

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Physical chemistry: Quantum mechanics. New York, NY: Taylor & Francis Group, 2006.

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1944-, Chandler David, and Chandler David 1944-, eds. Solutions manual for Introduction to modern statistical mechanics. New York: Oxford University Press, 1988.

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1920-, Kubo Ryōgo, Saitō N. 1919-, and Hsshitsume N. 1935-, eds. Statistical physics. 2nd ed. Berlin: Springer-Verlag, 1991.

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Philip, Reid, ed. Thermodynamics, statistical thermodynamics, and kinetics. San Francisco: Pearson Benjamin Cummings, 2006.

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Philip, Reid, ed. Thermodynamics, statistical thermodynamics, and kinetics. 2nd ed. San Francisco: Prentice Hall, 2010.

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Book chapters on the topic "Statistical mechanics in chemistry"

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Dorlas, Teunis C. "Applications in Chemistry." In Statistical Mechanics, 79–82. 2nd ed. Second edition. | Boca Raton : CRC Press, 2021.: CRC Press, 2021. http://dx.doi.org/10.1201/9781003037170-16.

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Fraga, S., J. M. R. Parker, and J. M. Pocock. "Statistical Mechanics." In Lecture Notes in Chemistry, 58–70. Berlin, Heidelberg: Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-642-51499-9_4.

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Starzak, Michael E. "Statistical Mechanics." In Mathematical Methods in Chemistry and Physics, 359–408. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4899-2082-9_7.

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Kumar, Sanjay. "Statistical Mechanics of Force-Induced Transitions of Biopolymers." In Handbook of Computational Chemistry, 239–58. Dordrecht: Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-0711-5_8.

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Yoshida, Norio, and Katsura Nishiyama. "Molecular Aspects of Solvation Investigated Using Statistical Mechanics." In Handbook of Computational Chemistry, 1–17. Dordrecht: Springer Netherlands, 2016. http://dx.doi.org/10.1007/978-94-007-6169-8_45-1.

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Kumar, Sanjay. "Statistical Mechanics of Force-Induced Transitions of Biopolymers." In Handbook of Computational Chemistry, 1–23. Dordrecht: Springer Netherlands, 2015. http://dx.doi.org/10.1007/978-94-007-6169-8_8-2.

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Yoshida, Norio, and Katsura Nishiyama. "Molecular Aspects of Solvation Investigated Using Statistical Mechanics." In Handbook of Computational Chemistry, 963–79. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-27282-5_45.

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Kumar, Sanjay. "Statistical Mechanics of Force-Induced Transitions of Biopolymers." In Handbook of Computational Chemistry, 397–419. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-27282-5_8.

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Nightingale, M. P. "Basics, Quantum Monte Carlo and Statistical Mechanics." In Quantum Monte Carlo Methods in Physics and Chemistry, 1–36. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4792-7_1.

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Burgot, Jean-Louis. "Classical Statistical Mechanics, Configuration, and Classical Canonical Partition Function." In The Notion of Activity in Chemistry, 309–18. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-46401-5_27.

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Conference papers on the topic "Statistical mechanics in chemistry"

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Sato, Hirofumi, Chisa Kikumori, and Shigeyoshi Sakaki. "Coronene-transition metal complex: View from quantum chemistry and statistical mechanics." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771837.

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Ni, Ming. "Research of load spectrum of mechanical drive train by non-parametric statistical engineering extrapolation." In 2015 4th International Conference on Mechatronics, Materials, Chemistry and Computer Engineering. Paris, France: Atlantis Press, 2015. http://dx.doi.org/10.2991/icmmcce-15.2015.120.

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Lo̸va˚s, T., A. Lowe, R. S. Cant, and E. Mastorakos. "Three-Dimensional Direct Numerical Simulations of Autoignition in Turbulent Non-Premixed Flows With Simple and Complex Chemistry." In ASME 2006 2nd Joint U.S.-European Fluids Engineering Summer Meeting Collocated With the 14th International Conference on Nuclear Engineering. ASMEDC, 2006. http://dx.doi.org/10.1115/fedsm2006-98109.

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3D Direct Numerical Simulations (DNS) of autoignition in turbulent non-premixed flows between fuel and hotter air have been carried out using both 1-step and complex chemistry consisting of a 22 species n-heptane mechanism to investigate spontaneous ignition timing and location. The simple chemistry results showed that the previous findings from 2D DNS that ignition occurred at the most reactive mixture fraction (ξMR) and at small values of the conditional scalar dissipation rate (N|ξMR) are valid also for 3D turbulent mixing fields. Performing the same simulation many times with different realizations of the initial velocity field resulted in a very narrow statistical distribution of ignition delay time, consistent with a previous conjecture that the first appearance of ignition is correlated with the low-N content of the conditional probability density function of N. The simulations with complex chemistry for conditions outside the Negative Temperature Coefficient (NTC) regime show behaviour similar to the single-step chemistry simulations. However, in the NTC regime, the most reactive mixture fraction is very rich and ignition seems to occur at high values of scalar dissipation.
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Liu, Fengshan, Hongsheng Guo, and Gregory J. Smallwood. "Numerical Modeling of a Lifted Laminar Coflow Methane Diffusion Jet Flames Using Detailed Chemistry and Non-Grey Gas Radiation Models." In ASME 2002 International Mechanical Engineering Congress and Exposition. ASMEDC, 2002. http://dx.doi.org/10.1115/imece2002-33913.

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Two lifted laminar coflow non-sooting methane diffusion jet flames, one diluted by nitrogen and the other diluted by carbon dioxide, at atmospheric pressure were calculated using detailed chemistry and complex thermal and transport properties. Chemical reactions were modeled using the GRI-Mech 3.0 mechanism with species and reactions related to NOx formation removed. Radiation heat transfer by CO, CO2, and H2O was calculated using the discrete-ordinates method coupled with a statistical narrow-band correlated-k based band model. Calculations of each flame were performed with and without radiation absorption term in the radiative transfer equation in order to provide a quantitative evaluation of the importance of radiation absorption in these two lifted flames. Numerical results show that radiation absorption is relatively unimportant in the nitrogen diluted flame but becomes important in the carbon dioxide diluted flame.
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Durocher, Antoine, Gilles Bourque, and Jeffrey M. Bergthorson. "Bayesian Calibration of Kinetic Parameters in the CH Chemistry Towards Accurate Prompt-NO Modelling." In ASME Turbo Expo 2022: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/gt2022-78466.

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Abstract Significant efforts made by the gas turbine industry have helped reduce nitrogen oxides (NOx) emissions considerably. To meet and surpass the increasingly stringent regulations, accurate and robust thermochemical mechanisms are needed to help design future sub-10 ppm combustion systems. Uncertainty in kinetic modelling, however, can result in large prediction uncertainty and significant discrepancy between models that hinder the identification of promising combustors with confidence. Direct reaction rate measurements are seldom available for some reactions, especially when involving short-lived radicals like methylidyne, CH. As the main precursor to the prompt-NO formation pathway, its large parametric uncertainty directly propagates through the nitrogen chemistry preventing accurate and precise emissions predictions. Recent independent CH concentration measurements obtained at various operating conditions are used as indirect rate measurements to perform statistical, or Bayesian, calibration. A subset of important reactions in the CH chemistry affecting peak-CH concentration is identified through uncertainty-weighted sensitivity analysis to first constrain the parametric space of this prompt-NO precursor. Spectral expansion provides the surrogate model used in the Markov-Chain Monte Carlo method to evaluate the posterior kinetic distribution. The resulting constrained CH-chemistry better captures experimental measurements while providing smaller prediction uncertainty of a similar order as the uncertainty of the measurements, which can increase the confidence in simulation results to identify promising future low-emissions configurations. For the quasi-steady state species CH, fuel decomposition reactions leading to CH production are constrained while little impact is observed for intermediate reactions within the CH-chemistry. The reduction in prediction uncertainty results mainly from the constrained correlations between parameters which greatly limit the set of feasible reaction rate combinations. Additional independent direct and indirect measurements would be necessary to further constrain rate parameters in the CH chemistry, but this calibration demonstrates that predictions of radical species can be improved by assimilating enough data.
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Wang, F., Y. Huang, L. X. Zhou, C. X. Xu, and J. Cao. "Simulation of Swirl Combustion and NO Formation Using Various Second Order Moment Turbulent Combustion Models and DNS Verification." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-68408.

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If the instantaneous chemistry reaction rate is taken as ws = Bρ2Y1Y2 exp(−E/RT) = ρ2Y1Y2K, here K is a contraction for the exponential term. Then, ignoring the three order fluctuation correlation term, the average reaction rate could be ws = ρ2(Y1Y2K + Y1′Y2′K + Y1K′Y2′ + Y2K′Y1′). The authors have simulated jet combustion and swirl combustion using this kind of second order moment (SOM) turbulent combustion model. The predictions are close to experimental data in most regions. In order to improve the SOM turbulent combustion model, the effect of various correlation moments in the simulation of turbulent swirl combustion and NO formation is studied by comparing different SOM turbulence-chemistry models, including the unified second-order moment (USM) model, the model accounting for only the time-averaged reaction-rate coefficient, the model accounting for only the concentration fluctuation and the model accounting for both the time-averaged reaction-rate coefficient and the concentration fluctuation. These models are incorporated into the FLUENT code for a methane-air swirling combustion and NO formation under various swirl numbers. The magnitude of various correlations and their effect on the time-averaged reaction rate are analyzed, and the simulation results are compared with the corresponding measurement results. The results showed that the USM model gives the best agreement with the experimental results and among various correlation moments the correlation of reaction-rate coefficient fluctuation with the concentration fluctuation is most important. Additionally, a direct numerical simulation (DNS) of three-dimensional channel turbulent reacting flows with consideration of buoyancy effect using a spectral method was carried out. The statistical results are shown that K′Y′ are larger than Y1′Y2′.
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Hernández, E. S. "Nonequilibrium Statistical Mechanics." In Satellite Meeting to STATPHYS 17 and Fourth MEDYFINOL Conference. WORLD SCIENTIFIC, 1990. http://dx.doi.org/10.1142/9789814540841.

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de Carvalho, C. A. A., and R. M. Cavalcanti. "Semiclassical statistical mechanics." In Trends in theoretical physics CERN-Santiago de Compostela-La Plata meeting. AIP, 1998. http://dx.doi.org/10.1063/1.54706.

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Bravo, Luis, Sameera Wijeyakulasuriya, Eric Pomraning, P. K. Senecal, and Chol Bum Kweon. "Large Eddy Simulation of High Reynolds Number Non-Reacting and Reacting JP8 Sprays With a Kerosene Surrogate and Detailed Chemistry." In ASME 2015 Internal Combustion Engine Division Fall Technical Conference. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/icef2015-1114.

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High-resolution single-plume JP-8 spray simulations have been performed to characterize detailed mixture formation process of high-pressure sprays for several common rail fuel injectors of interest to the Army. The first phase of the study involves examining the spray-induced turbulent mixing and global penetration parameters to present experimentally validated results across several computationally challenging length scales. Statistical convergence effects on the spray behavior and penetration profiles are presented by conducting several realizations for each injection case study. The second phase of the project adopts the grid-criteria approach developed for evaporating conditions to model turbulent combustion of a JP-8 reacting spray at compression-ignition engine conditions. A coupled Eulerian Lagrangian formulation is used to model the ensuing spray primary and secondary atomization regions using classical Kelvin Helmholtz - Rayleigh Taylor (KH-RT) wave type models. The flow turbulence subgrid scale microstructure is modeled via Dynamic Structure Large Eddy Simulation (DSLES) approach, largely resolving the anisotropic flow structures. The simulations are conducted across several fuel injector nozzle orifice dimensions ranging from 40–147 μm at a rail pressure of 1000 bar and typical compression-ignition engine operating condition of 900K and 60 bar, which is denoted as ECN Spray A. Liquid fuel physical properties are prescribed using a JP-8 surrogate mixture containing 80% n-decane and 20% trimethylbenzene (TMB) by volume. The reacting gas phase kinetics is modeled using the Aachen mechanism [26–27] and a detailed chemistry approach of a kerosene surrogate mixture. Measurements from the Army Research Laboratory (ARL) Constant Pressure Flow (CPF) chamber provide global spray and combustion parameters for comparison, including spray penetration profiles, ignition delay and flame lift-of-lengths (LOL) for JP-8 fuels. The simulation results present validated non-reacting and reacting spray simulations (ignition delay agreed within 4% and flame LOL agreed within 5% of measured data) and provide insights into the atomization and mixing characteristics across several orifice dimensions.
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10

Hu, Chin-Kun. "PROGRESS IN STATISTICAL MECHANICS." In Proceedings of the 1986 and 1988 Workshops. WORLD SCIENTIFIC, 1988. http://dx.doi.org/10.1142/9789814541626.

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Reports on the topic "Statistical mechanics in chemistry"

1

Monin, A. S., and A. M. Yaglom. Statistical Fluid Mechanics: The Mechanics of Turbulence. Fort Belvoir, VA: Defense Technical Information Center, September 1999. http://dx.doi.org/10.21236/ada398728.

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2

Durlauf, Steven. Statistical Mechanics Approaches to Socioeconomic Behavior. Cambridge, MA: National Bureau of Economic Research, September 1996. http://dx.doi.org/10.3386/t0203.

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Lebowitz, Joel L. Statistical Mechanics of Complex Molecular Systems. Fort Belvoir, VA: Defense Technical Information Center, October 1986. http://dx.doi.org/10.21236/ada179990.

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4

Kovac, J. Statistical mechanics of polymer systems. Final. Office of Scientific and Technical Information (OSTI), June 1993. http://dx.doi.org/10.2172/10178298.

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Dienes, J. K., and J. D. Kershner. Multiple-shock initiation via statistical crack mechanics. Office of Scientific and Technical Information (OSTI), December 1998. http://dx.doi.org/10.2172/329540.

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Alexander, Francis J. Nonequilibrium Statistical Mechanics: potential applications in biology. Office of Scientific and Technical Information (OSTI), March 2014. http://dx.doi.org/10.2172/1122887.

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7

Lebowitz, Joel L. Statistical Mechanics of Collective Phenomena in Plasmas. Fort Belvoir, VA: Defense Technical Information Center, October 1991. http://dx.doi.org/10.21236/ada250581.

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Reichhardt, Cynthia Jane. DRACO and Nonequilibrium Statistical Mechanics of Aging. Office of Scientific and Technical Information (OSTI), December 2019. http://dx.doi.org/10.2172/1579691.

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AIDUN, JOHN B., TIMOTHY G. TRUCANO, CHI S. LO, and RICHARD M. FYE. Representative volume size: A comparison of statistical continuum mechanics and statistical physics. Office of Scientific and Technical Information (OSTI), May 1999. http://dx.doi.org/10.2172/751681.

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Berdichevsky, V., and S. Hanagud. Thermodynamics and Statistical Mechanics of Vibrations of Beams. Fort Belvoir, VA: Defense Technical Information Center, January 1994. http://dx.doi.org/10.21236/ada320021.

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