scholarly journals Nucleation Parameters of SPC/E And TIP4P/2005 Water Vapor Measured In NPT Molecular Dynamics Simulations

2022 ◽  
Author(s):  
Tomáš Němec
Keyword(s):  
Molecular Dynamics ◽  
Steady State ◽  
Water Vapor ◽  
Standard Deviation ◽  
Molecular Dynamics Simulations ◽  
Nucleation Rate ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Nucleation Process ◽  
Dynamics Simulations

Abstract Nucleation rates for droplet formation in water vapor are measured in molecular dynamics simulations of SPC/E and TIP4P/2005 water by monitoring individual nucleation events. The nucleation process is simulated in the NPT ensemble to evaluate the steady-state nucleation rate in accordance with the assumptions of classical nucleation theory (CNT). Nucleation rates measured between 300 K and 425 K for the SPC/E model, and between 325 K and 475 K for the TIP4P/2005 model, agree with the CNT predictions roughly within the standard deviation of the MD measurements of the nucleation rates.

Homogeneous nucleation of NaCl in supersaturated solutions

2021 ◽  
Author(s):  
Cintia Pulido Lamas ◽  
Jorge R. Espinosa ◽  
María Martín Conde ◽  
Jorge Ramirez ◽  
Pablo Montero de Hijes ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Homogeneous Nucleation ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Approximate Approach ◽  
Seeding Method ◽  
Dynamics Simulations ◽  
Supersaturated Solutions

The Seeding method is an approximate approach to investigate nucleation that combines molecular dynamics simulations with classical nucleation theory. This technique has been successfully implemented in a broad range of...

scholarly journals A semi-analytical method for calculating rates of new sulfate aerosol formation from the gas phase

2007 ◽  
Vol 7 (1) ◽  
pp. 2169-2196 ◽  
Author(s):  
J. Kazil ◽  
E. R. Lovejoy
Keyword(s):  
Steady State ◽  
Gas Phase ◽  
Nucleation Rate ◽  
Atmospheric Modeling ◽  
Sulfate Aerosol ◽  
Nucleation Theory ◽  
Rate Coefficients ◽  
Classical Nucleation Theory ◽  
Aerosol Formation ◽  
Aerosol Model

Abstract. The formation of new sulfate aerosol from the gas phase is commonly represented in atmospheric modeling with parameterizations of the steady state nucleation rate. Such parameterizations are based on classical nucleation theory or on aerosol nucleation rate tables, calculated with a numerical aerosol model. These parameterizations reproduce aerosol nucleation rates calculated with a numerical aerosol model only imprecisely. Additional errors can arise when the nucleation rate is used as a surrogate for the production rate of particles of a given size. We discuss these errors and present a method which allows a more precise calculation of steady state sulfate aerosol formation rates. The method is based on the semi-analytical solution of an aerosol system in steady state and on parameterized rate coefficients for H2SO4 uptake and loss by sulfate aerosol particles, calculated from laboratory and theoretical thermodynamic data.

scholarly journals Molecular Dynamics Simulations of Nucleation Process from Supercooled Liquid Pt with EAM Potentials

2001 ◽  
Vol 42 (11) ◽  
pp. 2299-2306 ◽  
Author(s):  
Min Jiang ◽  
Katsunari Oikawa ◽  
Chee Chin Liew ◽  
Tamio Ikeshoji
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Supercooled Liquid ◽  
Nucleation Process ◽  
Dynamics Simulations

Dissolution and Growth Kinetics of Small Crystals in Liquids

1991 ◽  
Vol 238 ◽  
Author(s):  
Michael J. Uttormark ◽  
Michael O. Thompson ◽  
Paulette Clancy
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Driving Force ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Equilibrium Melting Point ◽  
Small Crystals ◽  
Dynamics Simulations ◽  
Kinetics Of ◽  
Nucleation Phenomenon

ABSTRACTMolecular Dynamics simulations of the melting of small crystalline clusters (≃800 atoms) in the liquid have been performed at various temperatures above the equilibrium melting point. The melting rates as functions of size and temperature are derived and compared to that predicted by Classical Nucleation Theory. It is found that the driving force for the melting of clusters does not follow the form assumed in the theory, and that this difference is most apparent for clusters containing less than 300 atoms. The implications of these findings on nucleation phenomenon and possible sources for the discrepancies are discussed.

scholarly journals A semi-analytical method for calculating rates of new sulfate aerosol formation from the gas phase

2007 ◽  
Vol 7 (13) ◽  
pp. 3447-3459 ◽  
Author(s):  
J. Kazil ◽  
E. R. Lovejoy
Keyword(s):  
Steady State ◽  
Gas Phase ◽  
Nucleation Rate ◽  
Atmospheric Modeling ◽  
Sulfate Aerosol ◽  
Nucleation Theory ◽  
Rate Coefficients ◽  
Classical Nucleation Theory ◽  
Aerosol Formation ◽  
Aerosol Model

Abstract. The formation of new aerosol from the gas phase is commonly represented in atmospheric modeling with parameterizations of the steady state nucleation rate. Present parameterizations are based on classical nucleation theory or on nucleation rates calculated with a numerical aerosol model. These parameterizations reproduce aerosol nucleation rates calculated with a numerical aerosol model only imprecisely. Additional errors can arise when the nucleation rate is used as a surrogate for the production rate of particles of a given size. We discuss these errors and present a method which allows a more precise calculation of steady state sulfate aerosol formation rates. The method is based on the semi-analytical solution of an aerosol system in steady state and on parameterized rate coefficients for H2SO4 uptake and loss by sulfate aerosol particles, calculated from laboratory and theoretical thermodynamic data.

Molecular Dynamics Based Analysis of Nucleation and Surface Energy of Droplets in Supersaturated Vapors of Methane and Ethane

2009 ◽  
Vol 131 (4) ◽  
Author(s):  
Jadran Vrabec ◽  
Martin Horsch ◽  
Hans Hasse
Keyword(s):  
Molecular Dynamics ◽  
Surface Energy ◽  
Droplet Size ◽  
Nucleation Rate ◽  
Homogeneous Nucleation ◽  
First Passage Time ◽  
Nucleation Theory ◽  
Dynamics Simulation ◽  
Classical Nucleation Theory ◽  
Critical Droplet

Homogeneous nucleation processes are characterized by the nucleation rate and the critical droplet size. Molecular dynamics simulation is applied for studying homogeneous nucleation during condensation of supersaturated vapors of methane and ethane. The results are compared with the classical nucleation theory (CNT) and the Laaksonen–Ford–Kulmala (LFK) model that introduces the size dependence of the specific surface energy. It is shown for the nucleation rate that the Yasuoka–Matsumoto method and the mean first passage time method lead to considerably differing results. Even more significant deviations are found between two other approaches to the critical droplet size, based on the maximum of the Gibbs free energy of droplet formation (Yasuoka–Matsumoto) and the supersaturation dependence of the nucleation rate (nucleation theorem). CNT is found to agree reasonably well with the simulation results, whereas LFK leads to large deviations at high temperatures.

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