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Добірка наукової літератури з теми "Intermolecular model"

Автор: Grafiati
Опубліковано: 10 грудня 2022
Оновлено: 28 січня 2023

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Статті в журналах з теми "Intermolecular model"

1

Walker, M. B. "Model for the anisotropic intermolecular potential forC60." Physical Review B 45, no. 23 (June 15, 1992): 13849–52. http://dx.doi.org/10.1103/physrevb.45.13849.

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2

Borden, Mark Andrew. "Intermolecular Forces Model for Lipid Microbubble Shells." Langmuir 35, no. 31 (December 13, 2018): 10042–51. http://dx.doi.org/10.1021/acs.langmuir.8b03641.

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3

Price, S. L. "Model anisotropic intermolecular potentials for saturated hydrocarbons." Acta Crystallographica Section B Structural Science 42, no. 4 (August 1, 1986): 388–401. http://dx.doi.org/10.1107/s0108768186098051.

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4

Agterberg, D. F., and M. B. Walker. "Model for the anisotropic intermolecular potential forC70." Physical Review B 48, no. 8 (August 15, 1993): 5630–33. http://dx.doi.org/10.1103/physrevb.48.5630.

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5

ROAMBA, Brahima, Jean de Dieu ZABSONRE, and Yacouba ZONGO. "On the Existence of Global Weak Solutions to 1D Pollutant Transport Model." Journal of Mathematics Research 9, no. 4 (July 23, 2017): 124. http://dx.doi.org/10.5539/jmr.v9n4p124.

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We consider a one-dimensionnal bilayer model coupling shallow water and Reynolds lubrication equations with a molecular interactions between molecules. These molecular interactions give rise to intermolecular forces, namely the long-range van der Waals forces and short-range Born intermolecular forces. In this paper, an expression will be used to take into account all these intermolecular forces. Our model is a similar model studied in (Roamba, Zabsonré & Zongo, 2017). The model considered is represented by the two superposed immiscible fluids. A similar model was studied in (Zabsonré Lucas & Fernandez-Nieto, 2009) but the authors do not take into account the intermolecular forces. Without hypothesis about the unknowns as in (Roamba, Zabsonré & Zongo, 2017), we show the existence of global weak solution in time in a periodic domain.
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6

Johnson, Erin R., and Axel D. Becke. "A post-Hartree–Fock model of intermolecular interactions." Journal of Chemical Physics 123, no. 2 (July 8, 2005): 024101. http://dx.doi.org/10.1063/1.1949201.

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7

Gordon, Mark S., Quentin A. Smith, Peng Xu, and Lyudmila V. Slipchenko. "Accurate First Principles Model Potentials for Intermolecular Interactions." Annual Review of Physical Chemistry 64, no. 1 (April 2013): 553–78. http://dx.doi.org/10.1146/annurev-physchem-040412-110031.

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8

Stone, Anthony J., Yuthana Tantirungrotechai, and A. David Buckingham. "The dielectric virial coefficient and model intermolecular potentials." Physical Chemistry Chemical Physics 2, no. 4 (2000): 429–34. http://dx.doi.org/10.1039/a905990c.

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9

Demidov, V. N. "Cluster Thermodynamic Model of Intermolecular Interactions in Liquids." Doklady Physical Chemistry 394, no. 1-3 (January 2004): 12–15. http://dx.doi.org/10.1023/b:dopc.0000014758.61409.5a.

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10

Jiang, Hao, Othonas A. Moultos, Ioannis G. Economou, and Athanassios Z. Panagiotopoulos. "Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water." Journal of Physical Chemistry B 120, no. 48 (November 22, 2016): 12358–70. http://dx.doi.org/10.1021/acs.jpcb.6b08205.

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Дисертації з теми "Intermolecular model"

1

Williams, Joanna D. "The prediction of viscosity for mixtures using a Modified Square Well Intermolecular Potential model." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2000. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape3/PQDD_0018/MQ49692.pdf.

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2

Oinuma, Ryoji. "Fundamental study of evaporation model in micron pore." Texas A&M University, 2004. http://hdl.handle.net/1969.1/1239.

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Анотація:
As the demand for high performance small electronic devices has increased, heat removal from these devices for space use is approaching critical limits. A heat pipe is a promising device to enhance the heat removal performance due to the phase change phenomena for space thermal management system. Even though a heat pipe has a big potential to remove the thermal energy from a high heat flux source, the heat removal performance of heat pipes cannot be predicted well since the first principle of evaporation has not been established. The purpose of this study is to establish a method to apply the evaporation model based on the statistical rate theory for engineering application including vapor-liquid-structure intermolecular effect. The evaporation model is applied to the heat pipe performance analysis through a pressure balance and an energy balance in the loop heat pipe.
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3

Oguz, Cihan. "Control-oriented modeling of discrete configuration molecular scale processes applications in polymer synthesis and thin film growth /." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/19867.

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Анотація:
Thesis (Ph.D)--Chemical Engineering, Georgia Institute of Technology, 2008.
Committee Chair: Gallivan, Martha A.; Committee Member: Hess, Dennis; Committee Member: Lee, Jay H.; Committee Member: Li, Mo; Committee Member: Ludovice, Pete.
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4

Pathak, Saurabh. "A Dynamic Model of the Magnetic Head Slider with Contact and Off-Track Motion Due to a Thermally Actuated Protrusion or a Moving Bump Involving Intermolecular Forces." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1468408012.

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5

Krause, Lennard. "Assessment of Single Crystal X-ray Diffraction Data Quality." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://hdl.handle.net/11858/00-1735-0000-0023-3DD4-A.

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6

Cao, Bei, and 曹蓓. "Development of polarizable water models." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2015. http://hdl.handle.net/10722/211115.

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Polarization plays a significant role in the physical and chemical properties of water, thus polarizable water models have been extensively evolved and studied in the past several decades. In this dissertation, two polarizable water models have been extended, and some physical properties in gas phase and condensed phase were studied and analyzed. It was verified that the out-of-plane polarization effect is of great importance in some physical properties. Besides, we proved that there are some connections between these two models, although they were derived from different methodologies. The first polarizable water model we developed was a combination of charge response kernel (CRK) method and polarizable point dipole (PPD) method. In the CRK method, a CRK matrix is defined as the second order derivative of energy with respect to the external potential at atomic sites. It is applied to represent the intensity of charge response to external environment. While in the PPD method, the polarizability tensor which is the second order derivative of energy with respect to external field at the same site, is introduced to characterize the variation of dipole moment in the presence of external perturbation. In our method, we proved that although the CRK matrix of three-site water model has 9 element, it only carries two independent variables, and these two variables only rely on the water geometry and the in-plane polarizability. Thus besides the CRK matrix located on each atomic site, an additional polarizability residing on oxygen atom specifically inducing dipole moment along the direction perpendicular to the water plane was added in our model. With the addition of the out-of-plane description, some physical properties were much enhanced. In the second polarizable water model we extended, electronegativity equalization (EE) method was employed. In this three-site water model, atomic electronegativity and hardness matrix were the first and second order derivative of energy with respect to the partial charge on atomic sites, respectively. In this method, electronegativity differs among different atom types, and the off-diagonal elements in hardness matrix are related on not only atom types but also distances among the corresponding atoms. Accordingly, the intramolecular water deformation can be included. Thus flexible polarizable water model is accessible. With flexibility, this water model is more realistic. Our model validated that more flexible parameterization and geometry could improve the physical performance. At last, we connected the second polarizable water model with the first one. Although the two polarizable models were derived from different methodologies, we proved that under one simple approximation, corresponding CRK matrix can be achieved from hardness matrix.
published_or_final_version
Chemistry
Doctoral
Doctor of Philosophy
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7

Evans, Diane. "Hierarchical intermolecular interaction models of N-heteroaromatic STM adlayer structures." College Park, Md. : University of Maryland, 2007. http://hdl.handle.net/1903/7761.

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Анотація:
Thesis (Ph. D.)--University of Maryland, College Park, 2007.
Thesis research directed by: Dept. of Chemistry and Biochemistry. Title from t.p. of PDF. Includes bibliographical references. Published by UMI Dissertation Services, Ann Arbor, Mich. Also available in paper.
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8

Pezron, Erwoan. "Influence de la complexation d'ions sur les proprietes physico-chimiques de solutions de polymeres." Paris 6, 1988. http://www.theses.fr/1988PA066476.

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Анотація:
Etude de la gelification, la demixtion et des proprietes rheologiques de solutio nde galactomannane et d'alcool polyvinylique complexes par les ions borates. Etude des interactions polyol-borate par rmn du bore. Developpement d'un modele de type flory rendant compte des observations. Analogie entre la rheologie des gels reversibles (solution semidiluee de galactomannane) et celle de solution de polymere concentre
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9

Skrynnikov, Nikolai R. "Effects of multispin modes in intermolecular NMR relaxation and chemical exchange in liquids." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk2/tape16/PQDD_0013/NQ30389.pdf.

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10

Skrynnikov, Nikolai R. "Effects of multispin modes in intermolecular NMR relaxation and chemical exchange in liquids." Thesis, McGill University, 1996. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=34458.

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Анотація:
While effects of multispin modes have proven to be of utmost importance in Nuclear Magnetic Resonance spectroscopy, their roles in two intimately related fields--chemical exchange and intermolecular spin relaxation--have not been adequately explored. In a bid to improve theoretical understanding, this work presents the generalized symmetry-adapted form of the exchange superoperator, which allows for proof of the macroscopic symmetry principle. The results obtained for an $A sb2$-AB type exchange are used to explain the presence of paradoxical symmetry-forbidden signals in the spectra of parahydrogen labeled symmetric substrates such as acetylenedicarboxylic acid dimethyl ester. The implementation of the chemical exchange for the magnetic resonance simulation platform GAMMA is reported. The simulations of the novel experiment aimed at the detection of the slow intermolecular exchange through the decay of the multispin modes are presented. The exchange model is also employed to elucidate the role of intermolecular spin coherences in liquid phase. In the second part of this work, the derivation of the Redfield equations adapted for spin evolution under the time-dependent Hamiltonian is presented. The results are used to discuss the limitations of the Redfield theory as applied to relaxation measurements in the rotating frame. Rigorous spin-algebraic analysis makes it possible to establish the selection rules for the intermolecular relaxation thus clarifying the scope and the structure of relaxation coupling for the multicomponent solutions. Obtained results suggest the formulation of a Coupled Solute-Solvent Relaxation model, more compact than the complete system of Redfield equations, yet more precise than the External Random Field approach. The exact expressions for the intermolecular relaxation in AX-AB and AX-ABX type mixtures are derived and subsequently used to confirm the excellent precision of the Coupled Solute-Solvent approximation, distinctly superior to
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Книги з теми "Intermolecular model"

1

Intermolecular interactions: Physical picture, computational methods, model potentials. Hoboken, NJ: Wiley, 2006.

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2

Kaplan, I. G. Intermolecular interactions: Physical picture, computational methods and model potentials. Chichester, UK: John Wiley & Sons, 2006.

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3

1962-, Smit Berend, ed. Understanding molecular simulation: From algorithms to applications. San Diego: Academic Press, 1996.

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4

1962-, Smit Berend, ed. Understanding molecular simulation: From algorithms to applications. 2nd ed. San Diego: Academic Press, 2002.

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5

Kaplan, Ilya G. Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials. Wiley & Sons, Incorporated, John, 2007.

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6

Kaplan, Ilya G. Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials. Wiley & Sons, Incorporated, John, 2006.

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7

Kaplan, Ilya G., and Kaplan Publishing Staff. Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials. Wiley & Sons, Incorporated, John, 2006.

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8

Allen, Michael P., and Dominic J. Tildesley. Introduction. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0001.

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Анотація:
This chapter contains a short review of the development of computer simulation, and its place in research as a complement to experiment and theory. This is followed by an introduction to intermolecular interactions, and the way that they are modelled on a computer, complete with examples of program code. Force fields are introduced to describe the full range of interactions in atomic and molecular fluids and a number of coarsegrained models for exploring liquid-crystalline and polymer systems are also considered. The consequences of performing bulk simulations using finite-size systems are described, along with the way that these problems can be mitigated by the use of periodic boundary conditions.
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Частини книг з теми "Intermolecular model"

1

Ehrenfeucht, Andrzej, Tero Harju, Ion Petre, David M. Prescott, and Grzegorz Rozenberg. "Intermolecular Model." In Natural Computing Series, 179–85. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-662-06371-2_15.

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2

Price, Sarah L. "Towards Realistic Model Intermolecular Potentials." In Computer Modelling of Fluids Polymers and Solids, 29–54. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2484-0_2.

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3

Soncini, A., P. W. Fowler, and L. W. Jenneskens. "Angular momentum and spectral decomposition of ring currents: aromaticity and the annulene model." In Intermolecular Forces and Clusters I, 57–79. Berlin, Heidelberg: Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/b135830.

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4

Nielsen, O. Faurskov, A. Mortensen, J. Yarwood, and V. Shelley. "Studies of Model Systems for Intermolecular Interactions in Proteins." In Spectroscopy of Biological Molecules, 67–68. Dordrecht: Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_29.

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5

Price, Sarah L. "Toward More Accurate Model Intermolecular Potentials for Organic Molecules." In Reviews in Computational Chemistry, 225–89. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470125915.ch4.

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6

Baev, Alexei K. "Reverse Dative Bond in Organic Compounds, Molecular Complexes and Inconsistency of the sp 3-Hybridization Model with Respect to Carbon Atom." In Specific Intermolecular Interactions of Organic Compounds, 1–28. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-21622-0_1.

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7

McMurray, John S., Zhiyong Ren, Pijus K. Mandal, and Xiaomin Chen. "Model of Intermolecular Interactions between High Affinity Phosphopeptides and Stat3." In Advances in Experimental Medicine and Biology, 543–44. New York, NY: Springer New York, 2009. http://dx.doi.org/10.1007/978-0-387-73657-0_238.

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8

Price, S. L. "Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermolecular Potentials." In Computer Simulation in Materials Science, 183–208. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3546-7_9.

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9

Charton, M. "The Application of the Intermolecular Force Model to Bioactivity, Peptide and Protein Quantitative Structure-Activity Relationships." In Lipophilicity in Drug Action and Toxicology, 387–400. Weinheim, Germany: Wiley-VCH Verlag GmbH, 2008. http://dx.doi.org/10.1002/9783527614998.ch22.

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10

Chmelová, K., J. Štěpánek, P. Y. Turpin, and J. Zachová. "Low-symmetry molecular single crystal as a model for vibrational study of intermolecular interactions of nucleic acid components and its analogues." In Spectroscopy of Biological Molecules: New Directions, 691–92. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4479-7_310.

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Тези доповідей конференцій з теми "Intermolecular model"

1

Kozmutza, Cornelia, Ede Kapuy, and Earl M. Evleth. "Localized supermolecular model for the calculation of intermolecular interaction energy." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47872.

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2

Pathak, Saurabh, and Shao Wang. "A Dynamic Model of the Magnetic Head Slider With Contact and Off-Track Motion due to a Thermally Actuated Protrusion or a Moving Bump Involving Intermolecular Forces." In ASME 2016 Conference on Information Storage and Processing Systems. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/isps2016-9614.

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A computationally efficient five-degree-of-freedom dynamic model was developed to simulate the motion of a magnetic head slider under the conditions of moving-bump collision and of contact due to an expanding protrusion on the slider for thermal flying-height control, with consideration of intermolecular forces. Compared to results obtained without intermolecular forces for a bump on the rotating disk, the intermolecular forces cause a significantly greater normal contact force, a larger roll angle and a larger off-track displacement under nonzero skew. When an expanding protrusion on the slider reaches a position close to the disk surface, the intermolecular forces pull the slider into contact at an earlier time and keep the protrusion in contact for a longer duration, which, with friction under nonzero skew, results in a substantially greater off-track displacement.
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3

Lee, Taehun, and Paul F. Fischer. "A Lattice Boltzmann Equation Method Without Parasitic Currents and Its Application in Droplet Coalescence." 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/fedsm2006-98447.

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A formulation of the intermolecular force in the nonideal gas lattice Boltzmann equation (LBE) method is examined. Discretization errors in the computation of the intermolecular force cause parasitic currents. The parasitic currents can be eliminated to round-off if the potential form of the intermolecular force is used with compact isotropic discretization. Numerical tests confirm the elimination of the parasitic currents. In order to demonstrate the applicability of the present model, inertial coalescence of droplets at high density ratio is studied.
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4

Yang, Fuzheng, and Ranga Pitchumani. "A Model for Nonisothermal Healing of Thermoplastic Polymers During Fusion Bonding." In ASME 2001 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2001. http://dx.doi.org/10.1115/imece2001/htd-24363.

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Abstract Polymer healing, referring to the intermolecular diffusion across the interfaces of thermoplastic tape layers in intimate contact, is one of the important steps in fusion bonding responsible for the development of interlaminar bond strength, and is strongly influenced by the temperature history. In this paper, a model for the healing process under non-isothermal conditions is developed starting from a fundamental formulation of the reptation of polymer chains. Considering the temperature dependence of the reptation time, the bond strength is described as a function of temperature history. Parametric studies and comparison of the model with available models in the literature are presented.
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5

Wemhoff, Aaron P. "Predictions of Adsorption Enthalpy on Graphitic Surfaces Using Statistical Thermodynamics." In ASME 2013 Heat Transfer Summer Conference collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/ht2013-17365.

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A method is proposed to estimate the enthalpy associated with the desorption of liquid molecules away from a solid surface as a function of temperature using a generic statistical thermodynamic formulation with known intermolecular potentials. This paper specifically focuses on coupling the well-known Redlich-Kwong fluid model with the interactive pair potential models between fluid molecules and a graphite surface. An example is applied where an approximate Lennard-Jones 6–12 intermolecular model dictates fluid-fluid molecule interaction, while the Steele potential is applied for the graphite-fluid interaction. Predictions suggest that the adsorption enthalpy of methanol on graphite is approximately 0.1 J/m2. A new metric is also established that suggests the qualitative magnitude of adsorption enthalpy for a variety of fluids, with alcohols and acetone appearing to be the most favorable.
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6

Moghimi Zand, M., and M. T. Ahmadian. "Influence of Intermolecular Forces on Dynamic Pull-In Instability of Micro/Nano Bridges." In ASME 2010 10th Biennial Conference on Engineering Systems Design and Analysis. ASMEDC, 2010. http://dx.doi.org/10.1115/esda2010-25095.

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In this study, influences of intermolecular forces on dynamic pull-in instability of electrostatically actuated beams are investigated. Effects of midplane stretching, electrostatic actuation, fringing fields and intermolecular forces are considered. The boundary conditions of the beams are clamped-free and clamped-clamped. A finite element model is developed to discretize the governing equations and Newmark time discretization is then employed to solve the discretized equations. The results indicate that by increasing the Casimir and van der Waals effects, the effect of inertia on pull-in values considerably increases.
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7

Matar, Omar K. "Pattern Formation in Evaporating Drops With and Without Nanoparticles." In ASME 2011 9th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2011. http://dx.doi.org/10.1115/icnmm2011-58292.

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We show how asymptotic reduction techniques are used to model the motion of sessile droplets in the presence of heat transfer, evaporation and nanoparticles. When nanoparticles are present in the drop, lubrication theory is used to model the contact line dynamics and the evolution of the nanoparticle concentration. The model accounts for the effects of surface tension, Marangoni stresses, evaporation and intermolecular forces; the effect of nanoparticles on the latter endows the film with structural disjoining pressure forces near the contact line. Our numerical simulations catalogue the different types of possible contact line dynamics, which range from spreading and retraction, to pinning and ‘terracing’; the latter phenomenon is caused by the effect of nanoparticles on the intermolecular forces.
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8

Wang, Moran, and Zhixin Li. "Performance Predictions of MEMS-Based Nozzles at Moderate or Low Temperatures." In ASME 2004 2nd International Conference on Microchannels and Minichannels. ASMEDC, 2004. http://dx.doi.org/10.1115/icmm2004-2405.

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Performance of MEMS-based nozzles at moderate and low temperatures is numerically analyzed using the direct simulation Monte Carlo method. Considering the intermolecular attractive potential due to low temperature, the generalized soft sphere collision model is introduced. The Larsen-Borgnakke model for the generalized sphere model is used to model the energy exchange between the translational and internal modes. The results for nozzle flows at an initial temperature of 300 K show that the temperature behind the throat is quite low and the intermolecular attractive potential cannot be ignored. Different working conditions in two-dimensional nozzles are simulated using the present method, including exit pressure, inlet pressure, initial temperature, nozzle geometry, and gas species. The effect factors on the nozzle performance are analyzed. A 3D nozzle flow simulation shows the increased surface-to-volume ratio which leads to high viscosity dissipation cause a much lower flow characteristic and performance comparing with the 2D case.
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Alimohammadi, Sepideh, Lesley James, and Sohrab Zendehboudi. "A CPP Model to Asphaltene Precipitation; Mapping p-p Interactions onto an Equation of State." In SPE Canadian Energy Technology Conference. SPE, 2022. http://dx.doi.org/10.2118/208942-ms.

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Abstract Asphaltene may destabilize during the oil recovery, transportation, and processing and cause significant flow assurance problems that negatively affect the operational expenditures (OPEX). Modeling investigation of asphaltene precipitation and consequently deposition is a vital research component in flow assurance requiring the accurate description of the phenomena under various operational conditions. The structure of asphaltene molecules and the presence of heteroatoms play a significant role in the intermolecular forces and the mechanism of asphaltene aggregation. Nevertheless, the intermolecular forces, e.g., polar forces, and their addition to thermodynamic modeling of asphaltene phase behavior still need investigation. While the traditional equation of state (EoS), e.g., cubic EoS, does not provide any special treatment to polar energy, the π-π interaction and polar effect can be mapped into the EoS using a separate polar term. In this research, we use cubic EoS, cubic plus polar (CPP) EoS, and molecular dynamics (MD) (three different modeling approaches) to analyze the effect of asphaltene structure and operational conditions on the precipitation phenomenon. Comparing the error associated with correlation and prediction results of the models, we show that the CPP approach using optimization to tune parameters of the EoS is the most reliable approach, followed by CPP EoS using MD to find dipole moment for the aryl-linked core asphaltene structure. The CPP EoS and MD optimizing island structure for asphaltene is the third-best model, and SRK EoS is a less efficient approach. Considering the values for dipole moment and molecular weight of asphaltene, along with correlation and prediction ability of the techniques, it is revealed that polar forces can be considered in a separate term in addition to van der Waals force to increase the model efficiency. Moreover, the aryl structure with a 750 g/mol molecular weight and one/two thiophene/pyridine group is the most proper asphaltene structure.
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McMorrow, Dale, Napoleon Thantu, Valeria Kleiman, Joseph S. Melinger, William T. Lotshaw, Brian J. Loughnane, Richard A. Farrer, and John T. Fourkas. "Analysis of Intermolecular Coordinate Contributions to Third-Order Nonlinear-Optical Response of Liquids with a Quantum Harmonic-Oscillator Model." In Nonlinear Optics: Materials, Fundamentals and Applications. Washington, D.C.: OSA, 2000. http://dx.doi.org/10.1364/nlo.2000.wb29.

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Звіти організацій з теми "Intermolecular model"

1

Ostersetzer-Biran, Oren, and Jeffrey Mower. Novel strategies to induce male sterility and restore fertility in Brassicaceae crops. United States Department of Agriculture, January 2016. http://dx.doi.org/10.32747/2016.7604267.bard.

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Abstract Mitochondria are the site of respiration and numerous other metabolic processes required for plant growth and development. Increased demands for metabolic energy are observed during different stages in the plants life cycle, but are particularly ample during germination and reproductive organ development. These activities are dependent upon the tight regulation of the expression and accumulation of various organellar proteins. Plant mitochondria contain their own genomes (mtDNA), which encode for rRNAs, tRNAs and some mitochondrial proteins. Although all mitochondria have probably evolved from a common alpha-proteobacterial ancestor, notable genomic reorganizations have occurred in the mtDNAs of different eukaryotic lineages. Plant mtDNAs are notably larger and more variable in size (ranging from 70~11,000 kbp in size) than the mrDNAs in higher animals (16~19 kbp). Another unique feature of plant mitochondria includes the presence of both circular and linear DNA fragments, which undergo intra- and intermolecular recombination. DNA-seq data indicate that such recombination events result with diverged mitochondrial genome configurations, even within a single plant species. One common plant phenotype that emerges as a consequence of altered mtDNA configuration is cytoplasmic male sterility CMS (i.e. reduced production of functional pollen). The maternally-inherited male sterility phenotype is highly valuable agriculturally. CMS forces the production of F1 hybrids, particularly in predominantly self-pollinating crops, resulting in enhanced crop growth and productivity through heterosis (i.e. hybrid vigor or outbreeding enhancement). CMS lines have been implemented in some cereal and vegetables, but most crops still lack a CMS system. This work focuses on the analysis of the molecular basis of CMS. We also aim to induce nuclear or organellar induced male-sterility in plants, and to develop a novel approach for fertility restoration. Our work focuses on Brassicaceae, a large family of flowering plants that includes Arabidopsis thaliana, a key model organism in plant sciences, as well as many crops of major economic importance (e.g., broccoli, cauliflower, cabbage, and various seeds for oil production). In spite of the genomic rearrangements in the mtDNAs of plants, the number of genes and the coding sequences are conserved among different mtDNAs in angiosperms (i.e. ~60 genes encoding different tRNAs, rRNAs, ribosomal proteins and subunits of the respiratory system). Yet, in addition to the known genes, plant mtDNAs also harbor numerous ORFs, most of which are not conserved among species and are currently of unknown function. Remarkably, and relevant to our study, CMS in plants is primarily associated with the expression of novel chimericORFs, which likely derive from recombination events within the mtDNAs. Whereas the CMS loci are localized to the mtDNAs, the factors that restore fertility (Rfs) are identified as nuclear-encoded RNA-binding proteins. Interestingly, nearly all of the Rf’s are identified as pentatricopeptide repeat (PPR) proteins, a large family of modular RNA-binding proteins that mediate several aspects of gene expression primarily in plant organelles. In this project we proposed to develop a system to test the ability of mtORFs in plants, which are closely related to known CMS factors. We will induce male fertility in various species of Brassicaceae, and test whether a down-relation in the expression of the recombinantCMS-genes restores fertility, using synthetically designed PPR proteins.
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