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

2008 ◽  
Author(s):  
Jadran Vrabec ◽  
Martin Horsch ◽  
Hans Hasse
Keyword(s):  
Molecular Dynamics ◽  
Surface Energy ◽  
Nucleation Rate ◽  
Homogeneous Nucleation ◽  
Size Dependence ◽  
Md Simulations ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Specific Surface Energy ◽  
Simulation Results

Molecular dynamics (MD) simulations are applied for studying homogeneous nucleation during condensation of supersaturated vapors of methane and ethane. Nucleation processes are characterized by the nucleation rate, i.e. the number of stable droplets produced per volume and time. Nucleation rates from simulations are compared to the classical nucleation theory (CNT) and a model that introduces a size dependence of the specific surface energy. CNT is found to agree well with the simulation results, deviations are throughout lower than three orders of magnitude.

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.

Analytical Investigation on the Homogeneous Nucleation in a Mono-Component and Bi-Component Droplet

2019 ◽  
Author(s):  
Xi Xi ◽  
Hong Liu ◽  
Chang Cai ◽  
Ming Jia ◽  
Weilong Zhang
Keyword(s):  
Nucleation Rate ◽  
Homogeneous Nucleation ◽  
Ambient Pressure ◽  
Analytical Investigation ◽  
Bubble Nucleation ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Liquid Temperature ◽  
Wide Range ◽  
Good Agreement

Abstract The work attempts to analyze the performance of homogeneous nucleation by using the non-equilibrium thermodynamics theory and the classical nucleation theory. A nucleation rate graph was constructed under a wide range of operating temperature conditions. The results indicate that the superheat limit temperature (SLT) estimated by the modified homogeneous nucleation sub-model is in good agreement with the experimental results. The nucleation rate increases exponentially with the liquid temperature rise when the liquid temperature exceeds the SLT under atmospheric pressure. The superheated temperature needed to trigger the bubble nucleation decreases with the elevated ambient pressure.

Molecular Dynamics Simulation of Bubble Nucleation in Superheated Liquid

2010 ◽  
Author(s):  
Chao Liu ◽  
Xiaobo Wu ◽  
Hualing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Nucleation Rate ◽  
Homogeneous Nucleation ◽  
Argon Atom ◽  
Bubble Nucleation ◽  
Nucleation Theory ◽  
Dynamics Simulation ◽  
Superheated Liquid ◽  
Classic Nucleation Theory

The bubble homogeneous nucleation in superheated liquid argon is studied by molecular dynamics simulation in NVT ensemble. L-J potential is adopted for the interaction of argon atom. The simulated particle numbers of argon atom is 10976. The non-dimensional size of simulated box is 27.8×27.8×27.8. The initial non-dimensional temperature and density are 0.4 and 0.51 separately. The results show that the bubble homogeneous nucleation is divided into the waiting process, the appearing process of numerous small bubble nucleuses and the aggregation process of small bubble nucleuses. By fitting simulated data, we find that the bubble nucleation rate is eight orders of magnitudes bigger than the result of classic nucleation theory. The bubble nucleation rate increases along with the increasing of density and superheated temperature, which agrees well with one of classic nucleation theory.

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...

Kinetic Analysis on Nanoparticle Condensation by Molecular Dynamics

2013 ◽  
Vol 135 (10) ◽  
Author(s):  
Donguk Suh ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Growth Rate ◽  
Free Energy ◽  
Kinetic Analysis ◽  
Seed Size ◽  
Homogeneous Nucleation ◽  
Cluster Formation ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Seed Particle

Condensation on a cubic seed particle was simulated by classical molecular dynamics (MD). Seed size and supersaturation ratio of the system were the factors that were examined in order to observe the effects of the dimension of seeds and thermodynamic conditions. Two stages of nucleation were observed in the phenomenon, where the first stage is from the seed growth and the second from homogeneous nucleation. Therefore, the nucleation rate and growth rate were each calculated by the Yasuoka–Matsumoto (YM) method. As the seed size increased, the growth rate decreased, but there was no clear seed influence on the homogeneous nucleation characteristics. Besides, the classical nucleation theory (CNT), cluster formation free energy and kinetic analysis were conducted. The free energy in the exponential term of the classical nucleation theory and that obtained from the cluster formation free energy showed different characteristics.

Kinetic Analysis on Nanoparticle Condensation by Molecular Dynamics

2012 ◽  
Author(s):  
Donguk Suh ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Growth Rate ◽  
Free Energy ◽  
Kinetic Analysis ◽  
Seed Size ◽  
Homogeneous Nucleation ◽  
Cluster Formation ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Seed Particle

Condensation on a cubic seed particle was simulated by classical molecular dynamics. Seed size and supersaturation ratio of the system were the factors that were examined in order to observe the effects of the dimension of seeds and thermodynamic conditions. Two stages of nucleation were observed in the phenomenon, where the first stage is from the seed growth and the second from homogeneous nucleation. Therefore, the nucleation rate and growth rate were each calculated by the Yasuoka-Matsumoto method. As seed size increased the growth rate decreased, but there was no clear seed influence on the homogeneous nucleation characteristics. Besides the classical nucleation theory, cluster formation free energy and kinetic analysis were conducted. The free energy in the exponential term of the classical nucleation theory and that obtained from the cluster formation free energy showed different characteristics.

Molecular dynamics simulations of homogeneous CO2 nucleation

2021 ◽  
Author(s):  
Valtteri Tikkanen ◽  
Kayane Dingilian ◽  
Roope Halonen ◽  
Bernhard Reischl ◽  
Barbara Wyslouzil ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Supersonic Nozzle ◽  
Heat Bath ◽  
Md Simulations ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Bulk Liquid ◽  
General Interest ◽  
Simulation Based

<p>The condensation of carbon dioxide (CO2) is a topic of general interest in view of global decarbonization targets, e.g. in low-temperature CO2 capture technologies promoting the phase transition of CO2 gas is the crucial step. Homogeneous nucleation of a mixture of CO2 and argon gas in a supersonic nozzle has been studied at temperatures from 78 to 92 K, and CO2 partial pressures between 70 and 800 Pa. The consistency between the current data and measurements at higher temperature suggests the critical clusters remain liquid-like even at these low temperatures.</p><p>Here we present large-scale atomistic molecular dynamics (MD) simulations of homogenous CO2 nucleation from the vapour phase at temperatures from 75 to 105 K. The MD approach is an unbiased method to study the nucleation process, including the phase and structure of even the smallest clusters. We used argon carrier gas as a heat bath for the CO2 molecules to avoid unphysical removal of latent heat.</p><p>Simulations confirm that despite strong undercooling, nucleation proceeds through liquid-like clusters. Also, by applying standard steady-state cluster growth kinetics, we are able to calculate the cluster formation free energies from the MD simulations. The results suggest a curvature correction to the classical liquid drop model used in the classical nucleation theory. The correction depends only on the bulk liquid properties, and hence the simulation-based correction can be applied to predict the nucleation rates of real CO2.</p><p>The simulation-based theory is able to capture the magnitude and the temperature-dependency of the nucleation rate rather well, whereas both standard CNT and its self-consistent version (SCNT) underestimate the rate by several orders of magnitude. Here we have corrected the theoretical values with the non-isothermal factor, which is about 0.01-0.1 for the studied system.</p>

Molecular Dynamics Simulation of Three-Dimensional Heterogeneous Nucleation

2011 ◽  
Author(s):  
Donguk Suh ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Heterogeneous Nucleation ◽  
Homogeneous Nucleation ◽  
Three Dimensional ◽  
Nucleation Theory ◽  
Dynamics Simulation ◽  
Classical Nucleation Theory ◽  
Supersaturation Ratio ◽  
Seed Growth ◽  
Thermodynamic Conditions

Nanoparticle growth based on three-dimensional heterogeneous nucleation was simulated by classical molecular dynamics. To collectively observe the effects of the dimension of seeds and thermodynamic conditions, seed size and system supersaturation ratio were the factors that were examined to see if they influenced the nucleation rates. Two stages were found to exist within the system, where the first stage is from the seed growth and the second from homogeneous nucleation. The Yasuoka-Matsumoto method was used to calculate the rates. The homogeneous nucleation characteristics coincided with the classical nucleation theory, but heterogeneous nucleation showed an irregular form, which at the current state cannot not be fully understood. Kinetic analysis was also performed to calculate the critical nucleus size and better understand the seed growth characteristics. All in all, the seed effects were insignificant to the overall nucleation characteristics for this system.

scholarly journals Eliminating the Pre-exponential Factor in Classical Nucleation Theory

2019 ◽  
pp. 1-6
Author(s):  
John H. Jennings
Keyword(s):  
Molecular Weight ◽  
Surface Tension ◽  
Nucleation Rate ◽  
Homogeneous Nucleation ◽  
Polymer Concentration ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Low Molecular Weight ◽  
Exponential Factor ◽  
New Equation

Blander and Katz give a formula in classical nucleation theory, J = A exp K, for homogeneous nucleation (liquid-->gas). Jennings proved that dlnA/dK = 1/6K for all pure liquids by combining two theories, taking the limit as polymer concentration-->0. This gives lnA = (1/12)ln(K2) + C, where C is the integration constant. The conjecture is that C is a constant for fluids of low molecular weight.  We used data for 7 sample solvents, and solved for C. The surface tension drops out in C, which makes C more accurate, as the surface tension is difficult to get at 0.89Tc, the limit of superheat. Tc = critical point in Kelvin. All quantities are evaluated at the limit of superheat, which is approximately 0.89Tc for solvents. C = 74.77 ± 0.33 for the 7 solvents (not all alkanes). This eliminates the prefactor A, streamlining J: ln J = (1/12)ln(K2) + 74.77 + K is the exact new equation.  A computer can more easily be used to calculate J, the nucleation rate.

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.

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