Journal articles: 'Kinetic Nucleation Theory'

1

Kalikmanov, V. I. "Mean-field kinetic nucleation theory." Journal of Chemical Physics 124, no. 12 (March 28, 2006): 124505. http://dx.doi.org/10.1063/1.2178812.

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Philippe, T., M. Bonvalet, and D. Blavette. "Kinetic theory of diffusion-limited nucleation." Journal of Chemical Physics 144, no. 20 (May 28, 2016): 204501. http://dx.doi.org/10.1063/1.4950878.

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LIU, X. Y. "NEW UNDERSTANDINGS FOR TWO-DIMENSIONAL NUCLEATION (II)." Surface Review and Letters 08, no. 05 (October 2001): 423–28. http://dx.doi.org/10.1142/s0218625x01001178.

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Foreign particles adsorbed on flat crystal surfaces can serve as two-dimensional nucleation centers for the growth. In this paper, a kinetic model for heterogeneous two-dimensional nucleation is presented. The free energy barrier of two-dimensional nucleation in the presence of foreign particles and the kinetics for the nucleation and growth are examined theoretically. It follows that the contact angle, size and density of adsorbed foreign particles play a crucial role in controlling the 2D nucleation barrier and growth kinetics. The theory can be successfully applied to interpret experiments of dislocation-free growth.

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4

Ruckenstein, E., and B. Nowakowski. "A kinetic theory of nucleation in liquids." Journal of Colloid and Interface Science 137, no. 2 (July 1990): 583–92. http://dx.doi.org/10.1016/0021-9797(90)90432-n.

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Kalikmanov, V. I., and M. E. H. van Dongen. "Semi-Phenomenological Kinetic Theory of Binary Nucleation." Europhysics Letters (EPL) 29, no. 2 (January 10, 1995): 129–34. http://dx.doi.org/10.1209/0295-5075/29/2/004.

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6

Shen, Vincent K., and Pablo G. Debenedetti. "A kinetic theory of homogeneous bubble nucleation." Journal of Chemical Physics 118, no. 2 (January 8, 2003): 768–83. http://dx.doi.org/10.1063/1.1526836.

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7

Yang, C. H., and H. Qiu. "Theory of homogeneous nucleation: A chemical kinetic view." Journal of Chemical Physics 84, no. 1 (January 1986): 416–23. http://dx.doi.org/10.1063/1.450154.

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Ruckenstein, E., and Y. S. Djikaev. "Recent developments in the kinetic theory of nucleation." Advances in Colloid and Interface Science 118, no. 1-3 (December 2005): 51–72. http://dx.doi.org/10.1016/j.cis.2005.06.001.

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9

Sabelfeld, Karl K., and Georgy Eremeev. "A hybrid kinetic-thermodynamic Monte Carlo model for simulation of homogeneous burst nucleation." Monte Carlo Methods and Applications 24, no. 3 (September 1, 2018): 193–202. http://dx.doi.org/10.1515/mcma-2018-0017.

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Abstract We develop in this paper a hybrid kinetic Monte Carlo and continuous thermodynamically based model for the simulation of homogeneous nucleation under burst regime when a long incubation time is followed by rapid nucleation of stable nuclei. In this model we assume that the kinetics of particle nucleation and disaggregation is governed by a Smoluchowski equation while the size of a stable nuclei is taken from the thermodynamic theory of nucleation with varying supersaturation under metastable conditions. We show that the Smoluchowski equations without the metastable conditions cannot describe the regime of burst nucleation showing the following general feature: the longer the incubation time, the slower the nucleation rate even if a multiple disaggregation is assumed. In contrast, a combined hybrid Monte Carlo and metastable thermodynamic model suggested is able to predict a long incubation time followed by rapid nucleation regime. A series of numerical simulations presented supports this conclusion.

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Kukushkin, S. A., and A. V. Osipov. "Theory of Phase Transformations in the Mechanics of Solids and its Applications for Description of Fracture, Formation of Nanostructures and Thin Semiconductor Films Growth." Key Engineering Materials 528 (November 2012): 145–64. http://dx.doi.org/10.4028/www.scientific.net/kem.528.145.

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The brief review of the current state of the theory of first-order phase transitions is given. The basic processes of nucleation and evolution of nanostructure ensembles on crystal surfaces are considered. The general equations describing nanoparticle size distribution, evolution of their average radius and density are deduced. The influence of mechanical pressure on nucleation and property of quantum dots and nanopores is considered. The equations describing new phase nucleation under condition of mechanical pressure caused by distinction in density of an old and new phase are resulted. The kinetic theory of micropore nucleation in solids under loading is described. The kinetic criterion is received of nucleation of micropores and microcracks in fragile solids under the influence of stretching pressure.

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Kalikmanov, V. I., and M. E. H. van Dongen. "Cluster Approach to the Kinetic Theory of Homogeneous Nucleation." Europhysics Letters (EPL) 21, no. 6 (February 20, 1993): 645–50. http://dx.doi.org/10.1209/0295-5075/21/6/002.

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12

Rong, Yan, Lei Shi, Hui Ping He, and Lan Zhang. "Simulation of the Flow-Induced Crystallization of Polypropylene Based on Molecular Kinetic Model." Advanced Materials Research 941-944 (June 2014): 1237–42. http://dx.doi.org/10.4028/www.scientific.net/amr.941-944.1237.

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A model for the isothermal flow-induced crystallization (FIC) of polypropylene melt in a simple shear flow is developed. The model is based on the molecular kinetic theory. The first normal stress difference of the stress tensor, calculated according to a molecular model, is assumed as the driving force of the flow-induced nucleation. Crystallization is described as a spherulitical nucleation and growth process. The theoretical predictions of the evolution of the viscosity in steady shear flow of iPP are in agreement with the experimental findings. The relative influence of the mechanical and thermal phenomena on the crystallization development is then analyzed as a function of the shearing intensity in terms of nucleation density. The results show the enhancement of the crystallization kinetics due to the shearing.

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Maceiczyk, Richard M., Leonard Bezinge, and Andrew J. deMello. "Kinetics of nanocrystal synthesis in a microfluidic reactor: theory and experiment." Reaction Chemistry & Engineering 1, no. 3 (2016): 261–71. http://dx.doi.org/10.1039/c6re00073h.

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14

Feng, Yaoguang, Hongxun Hao, Yiqing Chen, Na Wang, Ting Wang, and Xin Huang. "Enhancement of Crystallization Process of the Organic Pharmaceutical Molecules through High Pressure." Crystals 12, no. 3 (March 20, 2022): 432. http://dx.doi.org/10.3390/cryst12030432.

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The enhancement of the crystallization process through high pressures was studied by using ribavirin (RVB) as a model compound. The effects of high pressure on crystallization thermodynamics, nucleation kinetics, and process yield were evaluated and discussed. The solubility of ribavirin in three pure solvents was measured at different pressures from 283.15 to 323.15 K. The results indicate that the solubility data of ribavirin decreased slightly when pressure was increased. The induction time of the cooling crystallization of ribavirin under different pressures was measured. The results show that high pressure could significantly reduce the nucleation induction period. Furthermore, the nucleation kinetic parameters under different pressures were calculated according to the classical nucleation theory. The effect of high pressure on the anti-solvent crystallization of ribavirin was also studied.

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Ickes, Luisa, André Welti, Corinna Hoose, and Ulrike Lohmann. "Classical nucleation theory of homogeneous freezing of water: thermodynamic and kinetic parameters." Physical Chemistry Chemical Physics 17, no. 8 (2015): 5514–37. http://dx.doi.org/10.1039/c4cp04184d.

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16

Shiau, Lie-Ding. "Modelling of the Polymorph Nucleation based on Classical Nucleation Theory." Crystals 9, no. 2 (January 28, 2019): 69. http://dx.doi.org/10.3390/cryst9020069.

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To elucidate the relative nucleation rates of different polymorphs, a competitive kinetic model is developed based on classical nucleation theory to describe the time evolution of two different polymorphic cluster size distributions controlled by the association and dissociation of the solute molecules during polymorph nucleation. Although there is only one type of the solute molecules, the agglomerated solute clusters are divided into two types–A form and B form, which resemble the structures and morphologies of the different mature polymorphs and eventually lead to the formation of two polymorphic crystals. A dissociation kernel is incorporated into the proposed model to account for gradual dissolution of the solute clusters smaller than a critical nucleus size due to the thermodynamic instability. By fitting the experimental induction period data and the final measured weight fractions of eflucimibe polymorphs with the proposed model, the association and dissociation rate constants for two polymorphs are determined. The developed model is satisfactory to explain the competitive mechanism of polymorph nucleation for eflucimibe that B form dominates at higher supersaturation while A form dominates at lower supersaturation. The results also indicate that A form is more stable than B form with a transition energy of 3.1kJ/mole at 35°C.

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17

Davey, Roger J., Kevin R. Back, and Rachel A. Sullivan. "Crystal nucleation from solutions – transition states, rate determining steps and complexity." Faraday Discussions 179 (2015): 9–26. http://dx.doi.org/10.1039/c5fd00037h.

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This introductory paper offers a contemporary view of crystal nucleation. We begin with a molecular interpretation of the transition state and then revisit the use of classical nucleation theory as a means of obtaining molecular scale information from kinetic data. Traditional physical organic chemistry has always utilised the combination of kinetics and thermodynamics in order to gain insight over reaction pathways. Here we demonstrate for the cases of sucrose and p-aminobenzoic acid how solution chemistry, crystallography and kinetics come together to provide self-consistent pictures of the molecular scale processes occurring during nucleation. In this and a number of other systems desolvation of specific functional groups is highlighted as the rate determining step. Finally we move on to discuss the question of complexity, both from a phase and molecular perspective.

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Guo, Zhan Li, and A. P. Miodownik. "Modelling Deformation-Induced Precipitation Kinetics in Microalloyed Steels during Hot Rolling." Materials Science Forum 706-709 (January 2012): 2728–33. http://dx.doi.org/10.4028/www.scientific.net/msf.706-709.2728.

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This paper reports the framework of a computer model that calculates the precipitation kinetics of MX type carbides or carbonitrides from austenite matrix in microalloyed steels during hot rolling. The kinetic model is based on the classical Johnson-Mehl-Avrami theory adapted to include the saturation of nucleation sites. The effect of deformation on precipitation kinetics is quantitatively described through its effect on flow stress, from which the number of potential nucleation sites can be estimated. The time-temperature precipitation diagram can then be calculated for a given alloy chemistry and deformation conditions. A preliminary study has been carried out to test its performance in both undeformed and deformed conditions.

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19

Zheng, Shao Bo, Cun Bo Yang, Dan Zhao, and Hui Gai Li. "A Kinetic Model of Alumina Inclusion Nucleation in Molten Steel." Advanced Materials Research 476-478 (February 2012): 1275–80. http://dx.doi.org/10.4028/www.scientific.net/amr.476-478.1275.

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A computational model which is based on the classical homogenous nucleation theory was developed to analyse the alumina inclusion-nucleation process in molten steel in this paper. The idea, 'pseudomolecules', proposed by Lifeng Zhang[1,2], was cited as the basic unit of the physical process of nucleation. However, the nucleation stage was evolved to be controlled by the diffusion of pseudomolecules groups than single pseudomolecule, which is much closer to the actual situation. The differential equations of different pseudomolecules size distribution were given and calculated by computer programs using Runge-Kutta method. Some key parameters, such as supersaturation, nucleation rate, and inclusion population were calculated and compared with some others' conclusion.

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20

Fenech, D., M. Pasichnyy, and A. Gusak. "NUCLEATION IN METASTABLE SOLID SOLUTION – STOCHASTIC KINETIC MEAN FIELD APPROACH VERSUS CLASSICAL NUCLEATION THEORY." Cherkasy University Bulletin: Physical and Mathematical Sciences, no. 1 (2019): 60–67. http://dx.doi.org/10.31651/2076-5851-2018-1-60-67.

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21

Li, Danning, Yongli Wang, Shuyi Zong, Na Wang, Xin Li, Yuyuan Dong, Ting Wang, Xin Huang, and Hongxun Hao. "Unveiling the self-association and desolvation in crystal nucleation." IUCrJ 8, no. 3 (April 30, 2021): 468–79. http://dx.doi.org/10.1107/s2052252521003882.

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As the first step in the crystallization process, nucleation has been studied by many researchers. In this work, phenacetin (PHEN) was selected as a model compound to investigate the relationship between the solvent and nucleation kinetics. Induction times at different supersaturation in six solvents were measured. FTIR and NMR spectroscopy were employed to explore the solvent–solute interactions and the self-association properties in solution. Density functional theory (DFT) was adopted to evaluate the strength of solute–solvent interactions and the molecular conformations in different solvents. Based on these spectroscopy data, molecular simulation and nucleation kinetic results, a comprehensive understanding of the relationship between molecular structure, crystal structure, solution chemistry and nucleation dynamics is discussed. Both the solute–solvent interaction strength and the supramolecular structure formed by the self-association of solute molecules affect the nucleation rate. The findings reported here shed new light on the molecular mechanism of nucleation in solution.

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22

Gui, Yue, Chengbin Huang, Chenyang Shi, Torsten Stelzer, Geoff G. Z. Zhang, and Lian Yu. "Polymorphic selectivity in crystal nucleation." Journal of Chemical Physics 156, no. 14 (April 14, 2022): 144504. http://dx.doi.org/10.1063/5.0086308.

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Crystal nucleation rates have been measured in the supercooled melts of two richly polymorphic glass-forming liquids: ROY and nifedipine (NIF). ROY or 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile is known for its crystals of red, orange, and yellow colors and many polymorphs of solved structures (12). Of the many polymorphs, ON (orange needles) nucleates the fastest with the runner up (Y04) trailing by a factor of 103 when compared under the same mobility-limited condition, while the other unobserved polymorphs are slower yet by at least 5 orders of magnitude. Similarly, of the six polymorphs of NIF, [Formula: see text]′ nucleates the fastest, [Formula: see text]′ is slower by a factor of 10, and the rest are slower yet by at least 5 decades. In both systems, the faster-nucleating polymorphs are not built from the lowest-energy conformers, while they tend to have higher energies and lower densities and thus greater similarity to the liquid phase by these measures. The temperature ranges of this study covered the glass transition temperature Tg of each system, and we find no evidence that the nucleation rate is sensitive to the passage of Tg. At the lowest temperatures investigated, the rates of nucleation and growth are proportional to each other, indicating that a similar kinetic barrier controls both processes. The classical nucleation theory provides an accurate description of the observed nucleation rates if the crystal growth rate is used to describe the kinetic barrier for nucleation. The quantitative rates of both nucleation and growth for the competing polymorphs enable prediction of the overall rate of crystallization and its polymorphic outcome.

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Kalikmanov, V. I., and M. E. H. van Dongen. "Self-consistent cluster approach to the homogeneous kinetic nucleation theory." Physical Review E 47, no. 5 (May 1, 1993): 3532–39. http://dx.doi.org/10.1103/physreve.47.3532.

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24

Yamamoto, T., T. Chigai, S. Watanabe, and T. Kozasa. "Kinetic theory of steady chemical nucleation in the gas phase." Astronomy & Astrophysics 380, no. 1 (December 2001): 373–83. http://dx.doi.org/10.1051/0004-6361:20011391.

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25

Nowakowski, B., and E. Ruckenstein. "A kinetic approach to the theory of nucleation in gases." Journal of Chemical Physics 94, no. 2 (January 15, 1991): 1397–402. http://dx.doi.org/10.1063/1.459997.

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26

Kaminskii, P. P., and Yu A. Khon. "Kinetic theory of low-temperature microscopic crack nucleation in crystals." Theoretical and Applied Fracture Mechanics 51, no. 3 (June 2009): 161–66. http://dx.doi.org/10.1016/j.tafmec.2009.05.006.

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27

Crespo, D., T. Pradell, N. Clavaguera, and M. T. Clavaguera-Mora. "Kinetic theory of microstructural evolution in nucleation and growth processes." Materials Science and Engineering: A 238, no. 1 (October 1997): 160–65. http://dx.doi.org/10.1016/s0921-5093(97)00446-2.

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28

Baronov, Alexandr, Kevin Bufkin, Dan W. Shaw, Brad L. Johnson, and David L. Patrick. "A simple model of burst nucleation." Physical Chemistry Chemical Physics 17, no. 32 (2015): 20846–52. http://dx.doi.org/10.1039/c5cp01745a.

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We introduce a comprehensive quantitative treatment for burst nucleation (BN), a kinetic pathway toward self-assembly or crystallization defined by an extended post-supersaturation induction period, followed by a burst of nucleation, and finally the growth of existing stable assemblages absent the formation of new ones, based on a hybrid mean field rate equation model incorporating thermodynamic treatment of the saturated solvent from classical nucleation theory.

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Lu, Lu, Zhen Li, He Li, Xuejin Li, Peter G. Vekilov, and George Em Karniadakis. "Quantitative prediction of erythrocyte sickling for the development of advanced sickle cell therapies." Science Advances 5, no. 8 (August 2019): eaax3905. http://dx.doi.org/10.1126/sciadv.aax3905.

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Sickle cell disease is induced by a mutation that converts normal adult hemoglobin to sickle hemoglobin (HbS) and engenders intracellular polymerization of deoxy-HbS and erythrocyte sickling. Development of anti-sickling therapies requires quantitative understanding of HbS polymerization kinetics under organ-specific conditions, which are difficult to assess with existing experimental techniques. Thus, we developed a kinetic model based on the classical nucleation theory to examine the effectiveness of potential anti-sickling drug candidates. We validated this model by comparing its predictability against prior in vivo and in vitro experimental results. We used the model to quantify the efficacy of sickling inhibitors and obtain results consistent with recent screening assays. Global sensitivity analysis on the kinetic parameters in the model revealed that the solubility, nucleation rate prefactor, and oxygen affinity are quantities that dictate HbS polymerization. This finding provides quantitative guidelines for the discovery of intracellular processes to be targeted by sickling inhibitors.

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30

Kwak, Ho-Young, and Sangbum Lee. "Homogeneous Bubble Nucleation Predicted by a Molecular Interaction Model." Journal of Heat Transfer 113, no. 3 (August 1, 1991): 714–21. http://dx.doi.org/10.1115/1.2910622.

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The homogeneous bubble nucleation of various hydrocarbons was estimated by the modified classical nucleation theory. In this modification, the kinetic formalism of the classical theory is retained while the surface energy needed for the bubble formation is calculated from the interaction energy between molecules. With a nucleation rate value of Jnc =1022 nuclei/cm3s, this modified model gives a very good prediction of the superheat limit of liquids. In another test of the model the complete evaporation time of a butane droplet at its superheat limit is compared with experiments and found to be in good agreement.

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31

Khromov, Konstantin, Frédéric Soisson, Andrey Stroev, and Valentin Vaks. "Stochastic Statistical Theory of Precipitation in Metastable Alloys with Application to Fe-Cu and Fe-Cu-Mn Alloy Systems." Solid State Phenomena 172-174 (June 2011): 1146–55. http://dx.doi.org/10.4028/www.scientific.net/ssp.172-174.1146.

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The consistent and computationally efficient stochastic statistical approach is suggestedto study kinetics of decomposition of metastable alloys. An important parameter of the theory is thesize of locally equilibrated regions at the nucleation stage which is estimated using the ``maximumthermodynamic gain'' principle suggested. For several realistic models of Fe-Cu alloys studied, the re-sults obtained agree well with kinetic Monte Carlo simulations. Application of methods developed tostudies of decomposition of Fe-Cu-Mn alloys revealed a great sensitivity of evolution to both the con-figurational and kinetic interatomic interactions in an alloy. Using for these interactions the availablefirst-principle and CALPHAD estimates, we can well reproduce the peculiar features of decomposi-tion of Fe-Cu-Mn alloys observed in experiments.

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32

Wilkinson, Mark, and R. Stuart Haszeldine. "Fibrous illite in oilfield sandstones - a nucleation kinetic theory of growth." Terra Nova 14, no. 1 (February 2002): 56–60. http://dx.doi.org/10.1046/j.1365-3121.2002.00388.x.

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33

Djikaev, Y. S., F. M. Kuni, and A. P. Grinin. "KINETIC THEORY OF NONISOTHERMAL BINARY NUCLEATION: THE STAGE OF THERMAL RELAXATION." Journal of Aerosol Science 30, no. 3 (March 1999): 265–77. http://dx.doi.org/10.1016/s0021-8502(98)00044-5.

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Djikaev, Y. S., J. Teichmann, and M. Grmela. "Kinetic theory of nonisothermal binary nucleation: the stage following thermal relaxation." Physica A: Statistical Mechanics and its Applications 267, no. 3-4 (May 1999): 322–42. http://dx.doi.org/10.1016/s0378-4371(98)00663-3.

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35

Nishioka, Kazumi. "Kinetic and thermodynamic definitions of the critical nucleus in nucleation theory." Physical Review E 52, no. 3 (September 1, 1995): 3263–65. http://dx.doi.org/10.1103/physreve.52.3263.

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36

Isaev, Vladimir A., Olga V. Grishenkova, and Yurii P. Zaykov. "On the theory of 3D multiple nucleation with kinetic controlled growth." Journal of Electroanalytical Chemistry 818 (June 2018): 265–69. http://dx.doi.org/10.1016/j.jelechem.2018.04.051.

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37

Zheng, Dan, Wei Zou, Jie Yan, Chuanfeng Peng, Yuhang Fu, Bo Li, Li Zeng, Tinghong Huang, and Fengzhen Zhang. "Coupling of Contact Nucleation Kinetics with Breakage Model for Crystallization of Sodium Chloride Crystal in Fluidized Bed Crystallizer." Journal of Chemistry 2019 (September 18, 2019): 1–11. http://dx.doi.org/10.1155/2019/2150560.

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There are many nucleation theory-based different mechanisms. These theories mainly focused on production parameters in the crystallization and less on physical properties of crystals. In this research, a new model of contact nucleation theory coupled with the breakage mechanism of crystals is applied to describe the collision process in sodium chloride crystallization. This coupling nucleation model is presented here which relates the number of contact-collision site in nucleation owing to collision rate and the interfacial energy. F2 in the expression of the classic contact nucleation rate is redefined as a power function with the physical properties of crystals and breakage propensity. The experiment results indicate that crystal breakage propensity has a significant influence on the nucleation rate. Finally, analysis of the contact nucleation kinetic model and comparison with experiments reveal that the new nucleation model results are in better agreement with experiments. This new nucleation model is confirmed to represent the time-dependent collision behavior. The parameters of model are strongly related to the physical properties of crystal and fluidization conditions.

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38

Guyot, Pierre, and Christophe Sigli. "Cluster Dynamics Modelling of the Precipitation Kinetics in Al(ZrSc) Alloys." Materials Science Forum 519-521 (July 2006): 291–96. http://dx.doi.org/10.4028/www.scientific.net/msf.519-521.291.

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The precipitation kinetics path in multi-component alloys may involve a competition between atomic mobilities and precipitates thermodynamic stability. Cluster dynamics modelling (CDM) is a simulation method that allows to describe this competition without introducing any heuristic assumptions as, for example, in the classical theory of nucleation. CDM consists in solving numerically, for each time increment, the master equations expressing the balance of solute exchanges (absorption and emission) between clusters/precipitates. A key issue is the energetics of the nano-clusters in the nucleation range. The computation of the precipitate size distribution function allows the complete description of the precipitates kinetic evolution, in chemical composition and in size. The method is applied to the precipitation of the Al3(Zr,Sc) L12 phase in Al solid solutions. The model predicts fairly well in the precipitation path some observed coupling effects between the two solutes, particularly during the nucleation stage.

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Zarifi, Mojdeh, Bjørn Kvamme, and Tatiana Kuznetsova. "Modeling Heat Transport in Systems of Hydrate-Filled Sediments Using Residual Thermodynamics and Classical Nucleation Theory." Applied Sciences 11, no. 9 (April 30, 2021): 4124. http://dx.doi.org/10.3390/app11094124.

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As in any other phase transition, hydrate phase transition kinetics involves an implicit coupling of phase transition thermodynamic control and the associated dynamics of mass and heat transport. This work provides a brief overview of certain selected hydrate film growth models with an emphasis on analyzing the hydrate phase transition dynamics. Our analysis is based on the fundamental properties of hydrate and hydrate/liquid water interfaces derived from molecular modeling. We demonstrate that hydrate phase transitions involving water-dominated phases are characterized by heat transport several orders of magnitude faster than mass transport, strongly suggesting that any hydrate phase transition kinetic models based on heat transport will be entirely incorrect as far as thermodynamics is concerned. We therefore propose that theoretical studies focusing on hydrate nucleation and growth should be based on concepts that incorporate all the relevant transport properties. We also illustrate this point using the example of a fairly simplistic kinetic model, that of classical nucleation theory (CNT), modified to incorporate new models for mass transport across water/hydrate interfaces. A novel and consistent model suitable for the calculation of enthalpies is also discussed and appropriate calculations for pure components and relevant mixtures of carbon dioxide, methane, and nitrogen are demonstrated. This residual thermodynamic model for hydrate is consistent with the free energy model for hydrate and ensures that our revised CNT model is thermodynamically harmonious.

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Prikhodko, Ivan V., and Georgy Th Guria. "Dynamic Effects in Nucleation of Receptor Clusters." Entropy 23, no. 10 (September 24, 2021): 1245. http://dx.doi.org/10.3390/e23101245.

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Nucleation theory has been widely applied for the interpretation of critical phenomena in nonequilibrium systems. Ligand-induced receptor clustering is a critical step of cellular activation. Receptor clusters on the cell surface are treated from the nucleation theory point of view. The authors propose that the redistribution of energy over the degrees of freedom is crucial for forming each new bond in the growing cluster. The expression for a kinetic barrier for new bond formation in a cluster was obtained. The shape of critical receptor clusters seems to be very important for the clustering on the cell surface. The von Neumann entropy of the graph of bonds is used to determine the influence of the cluster shape on the kinetic barrier. Numerical studies were carried out to assess the dependence of the barrier on the size of the cluster. The asymptotic expression, reflecting the conditions necessary for the formation of receptor clusters, was obtained. Several dynamic effects were found. A slight increase of the ligand mass has been shown to significantly accelerate the nucleation of receptor clusters. The possible meaning of the obtained results for medical applications is discussed.

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41

Ford, I. J. "Statistical mechanics of nucleation: A review." Proceedings of the Institution of Mechanical Engineers, Part C: Journal of Mechanical Engineering Science 218, no. 8 (August 1, 2004): 883–99. http://dx.doi.org/10.1243/0954406041474183.

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The principles of statistical mechanics have been used to develop a theory of the nucleation of a phase transition, but a number of subtle questions remain and are highlighted in this review. A central issue is the cluster definition, the mathematical scheme which distinguishes a molecular cluster from a collection of separate molecules. There is also the question of whether thermodynamic transition state theory is suitable to describe the process, or whether the development of kinetic rate equations describing cluster growth and decay is a better approach. The classical theory of nucleation is flawed but appears to provide useful estimates in some cases, including water. Phenomenological extensions of the classical theory can improve matters. However, improvements in the theory from microscopic considerations are not simple to apply, require major computational effort and suffer from uncertainties due to lack of knowledge of the fundamental intermolecular interactions. Calculations of the nucleation rate of water droplets are especially difficult since this substance is notoriously difficult to model. Nevertheless, as capabilities improve, accurate calculations should come within reach, which will offer better understanding of the process for practical applications such as the transition from dry to wet steam.

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42

Seidman, David N. "On the Genesis of Nuclei and Phase Separation on an Atomic Scale." MRS Bulletin 34, no. 7 (July 2009): 537–42. http://dx.doi.org/10.1557/mrs2009.142.

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AbstractTurnbull performed much experimental and theoretical research on nucleation and on fundamental aspects of phase transformations in condensed matter. Nucleation of precipitates followed in parallel or sequentially by their growth and coarsening is a complex scientific subject and technologically highly relevant because of the many critical roles played by structural metallic alloys and their relevance to the energy problem. The focus herein is on nucleation, growth, and coarsening of precipitates employing atom-probe tomography, lattice kinetic Monte Carlo simulations, and diffusion theory, which constitute a unique approach for studying phase separation in concentrated multicomponent alloys.

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Girshick, Steven L., and Chia‐Pin Chiu. "Kinetic nucleation theory: A new expression for the rate of homogeneous nucleation from an ideal supersaturated vapor." Journal of Chemical Physics 93, no. 2 (July 15, 1990): 1273–77. http://dx.doi.org/10.1063/1.459191.

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Sihto, S. L., M. Kulmala, V. M. Kerminen, M. Dal Maso, T. Petäjä, I. Riipinen, H. Korhonen, et al. "Atmospheric sulphuric acid and aerosol formation: implications from atmospheric measurements for nucleation and early growth mechanisms." Atmospheric Chemistry and Physics Discussions 6, no. 3 (May 15, 2006): 3845–82. http://dx.doi.org/10.5194/acpd-6-3845-2006.

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Abstract. We have investigated the formation and early growth of atmospheric secondary aerosol particles building on atmospheric measurements. The measurements were part of the QUEST 2 campaign which took place in spring 2003 in Hyytiälä (Finland). During the campaign numerous new aerosol particle formation events occurred of which 15 were accompanied by gaseous sulphuric acid measurements. Our detailed analysis of these 15 events is focussed on nucleation and early growth (to a diameter of 3 nm) of fresh particles. It revealed that new particle formation seems to be a function of the gaseous sulphuric acid concentration to the power from one to two. The former would be consistent with the recently developed activation theory while the latter would be consistent with the kinetic nucleation theory. We find that some events are dominated by the activation mechanism and some are dominated by the kinetic mechanism. Inferred coefficients for the two nucleation mechanisms are correlated with the product of gaseous sulphuric acid and ammonia concentrations. This indicates that besides gaseous sulphuric acid also ammonia has a role in nucleation. Early growth of fresh particles to a diameter of 3 nm has a mean rate of 1.2 nm/h and is clearly correlated with the gaseous sulphuric acid concentration.

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Khvorostyanov, V. I., and J. A. Curry. "Parameterization of homogeneous ice nucleation for cloud and climate models based on classical nucleation theory." Atmospheric Chemistry and Physics Discussions 12, no. 3 (March 5, 2012): 6745–803. http://dx.doi.org/10.5194/acpd-12-6745-2012.

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Abstract. A new analytical parameterization of homogeneous ice nucleation is developed based on extended classical nucleation theory including new equations for the critical radii of the ice germs, free energies and nucleation rates as the functions of the temperature and water saturation ratio simultaneously. By representing these quantities as separable products of the analytical functions of the temperature and supersaturation, analytical solutions are found for the integral-differential supersaturation equation and concentration of nucleated crystals. Parcel model simulations are used to illustrate the general behavior of various nucleation properties under various conditions, for justifications of the further key analytical simplifications, and for verification of the resulting parameterization. The final parameterization is based upon the values of the supersaturation that determines the current or maximum concentrations of the nucleated ice crystals. The crystal concentration is analytically expressed as a function of time and can be used for parameterization of homogeneous ice nucleation both in the models with small time steps and for substep parameterization in the models with large time steps. The crystal concentration is expressed analytically via the error functions or elementary functions and depends only on the fundamental atmospheric parameters and parameters of classical nucleation theory. The diffusion and kinetic limits of the new parameterization agree with previous semi-empirical parameterizations.

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Khvorostyanov, V. I., and J. A. Curry. "Parameterization of homogeneous ice nucleation for cloud and climate models based on classical nucleation theory." Atmospheric Chemistry and Physics 12, no. 19 (October 11, 2012): 9275–302. http://dx.doi.org/10.5194/acp-12-9275-2012.

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Abstract. A new analytical parameterization of homogeneous ice nucleation is developed based on extended classical nucleation theory including new equations for the critical radii of the ice germs, free energies and nucleation rates as simultaneous functions of temperature and water saturation ratio. By representing these quantities as separable products of the analytical functions of temperature and supersaturation, analytical solutions are found for the integral-differential supersaturation equation and concentration of nucleated crystals. Parcel model simulations are used to illustrate the general behavior of various nucleation properties under various conditions, for justifications of the further key analytical simplifications, and for verification of the resulting parameterization. The final parameterization is based upon the values of the supersaturation that determines the current or maximum concentrations of the nucleated ice crystals. The crystal concentration is analytically expressed as a function of time and can be used for parameterization of homogeneous ice nucleation both in the models with small time steps and for substep parameterization in the models with large time steps. The crystal concentration is expressed analytically via the error functions or elementary functions and depends only on the fundamental atmospheric parameters and parameters of classical nucleation theory. The diffusion and kinetic limits of the new parameterization agree with previous semi-empirical parameterizations.

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Popov, Ilya, Patrick Bügel, Mariana Kozlowska, Karin Fink, Felix Studt, and Dmitry I. Sharapa. "Analytical Model of CVD Growth of Graphene on Cu(111) Surface." Nanomaterials 12, no. 17 (August 27, 2022): 2963. http://dx.doi.org/10.3390/nano12172963.

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Although the CVD synthesis of graphene on Cu(111) is an industrial process of outstanding importance, its theoretical description and modeling are hampered by its multiscale nature and the large number of elementary reactions involved. In this work, we propose an analytical model of graphene nucleation and growth on Cu(111) surfaces based on the combination of kinetic nucleation theory and the DFT simulations of elementary steps. In the framework of the proposed model, the mechanism of graphene nucleation is analyzed with particular emphasis on the roles played by the two main feeding species, C and C2. Our analysis reveals unexpected patterns of graphene growth, not typical for classical nucleation theories. In addition, we show that the proposed theory allows for the reproduction of the experimentally observed characteristics of polycrystalline graphene samples in the most computationally efficient way.

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Manopradha, N., S. Rama, S. Gowri, K. Kirubavathi, and K. Selvaraju. "Theoretical Investigation on Growth Kinetics and Thermodynamic Properties of Pyridine-2-Carboxylic Acid Crystals." Mechanics and Mechanical Engineering 23, no. 1 (July 10, 2019): 23–27. http://dx.doi.org/10.2478/mme-2019-0004.

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Abstract This work illustrates the significance of kinetic parameters of nucleation and thermal decomposition for Pyridine-2-carboxylic acid crystals. In the interest of maximizing the growth condition for the production of single crystals, nucleation parameters such as interfacial energy (σ), volume free energy (ΔGv), critical energy barrier for nucleation (ΔG*), radius of the critical nucleus (r*) and nucleation rate (J) were determined from the classical nucleation theory of solubility-enthalpy relation. The optimized geometry of the compound was computed from the DFT-B3LYP gradient calculations employing 6-31G(d,p) basis set and its vibrational frequencies were evaluated. Based on the vibrational analysis, the thermodynamic parameters were obtained and the correlative equations between these thermodynamic properties and variation in temperatures were also reported.

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Miyoshi, Hiroshi, Hajime Kimizuka, Akio Ishii, and Shigenobu Ogata. "Temperature-dependent nucleation kinetics of Guinier-Preston zones in Al–Cu alloys: An atomistic kinetic Monte Carlo and classical nucleation theory approach." Acta Materialia 179 (October 2019): 262–72. http://dx.doi.org/10.1016/j.actamat.2019.08.032.

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Djikaev, Yuri, and Eli Ruckenstein. "Kinetic theory of binary nucleation based on a first passage time analysis." Journal of Chemical Physics 124, no. 12 (March 28, 2006): 124521. http://dx.doi.org/10.1063/1.2178317.

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Journal articles on the topic 'Kinetic Nucleation Theory'

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