NDLI: Molecular Dynamics Simulation of Nanobubbles

Content Provider	The American Society of Mechanical Engineers (ASME) Digital Collection
Author	Takagi, Shu Kikugawa, Gota Matsumoto, Yoichiro
Copyright Year	2003
Abstract	Some results have been reported recently related to the bubble formation with Molecular Dynamics (MD) simulation method. Some of them conduct the MD simulations of the bubble nucleation including impurity molecules with L-J potential [1,2]. In the present study, we investigate the stability of the nanometer size bubble in water, using molecular dynamics (MD) simulation method. MD simulation of an aqueous surfactant system: water liquid and alcohols below the liquid saturation density is carried out to investigate the stability of “nanobubbles” and the structure of the gas-liquid interface. To analyze the effect of surfactant structure, volume, and polarization on the stability of bubble nuclei, we use water by SPC/E model as the solvent molecules and 1-propanol, 1-pentanol, 1-heptanol as the surfactant molecules. Fig.1 shows the numerical result of instantaneous behavior of nanobubbles under the presence of surfactant in water. The calculation system is the cubic cell which has a side length of 25.057[Å], and a three-dimensional periodic boundary condition is applied. To include the intramolecular motion, AMBER force field [3] is adopted as a potential function. The momentum equations are integrated by velocity-Verlet argorithm [4]. Further, the time integration is extended to the Multi Time Scale algorithm by r-RESPA method [5]. As the surfactant molecules, to evaluate the influence of the hydrophobic effect of surfactants on the stability of bubble nuclei, we adopt 1-propanol (C3H7OH), 1-pentanol (C5H11OH), and 1-heptanol (C7H15OH), and to investigate the influence of the polarization of hydrophilic groups (-OH), “pseudo” 1-pentanol of which charge is cancelled away is also calculated. As a result, it was found that from the MD simulation at the condition that the bubble nuclei could not exist stably in pure water, a stable bubble is formed in aqueous surfactant system and hydroxyl groups of surfactants tend to point to the liquid phase at the gas-liquid interface. It is also shown that the longer hydrophobic chains the surfactants have, the more stably the bubble nuclei can exist.
Sponsorship	Fluids Engineering Division
Starting Page	1325
Ending Page	1325
Page Count	1
File Format	PDF
ISBN	0791836975
DOI	10.1115/FEDSM2003-45675
e-ISBN	0791836738
Volume Number	Volume 2: Symposia, Parts A, B, and C
Conference Proceedings	ASME/JSME 2003 4th Joint Fluids Summer Engineering Conference
Language	English
Publisher Date	2003-07-06
Publisher Place	Honolulu, Hawaii, USA
Access Restriction	Open
Subject Keyword	Water Chain Statistical process control Stability Molecular dynamics Momentum Molecular dynamics simulation Surfactants Polarization (waves) Density Polarization (electricity) Nucleation (physics) Bubbles Algorithms Polarization (light) Simulation Boundary-value problems Lennard-jones potential
Content Type	Text
Resource Type	Article

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Molecular Dynamics Simulations on Internal Structures of Normal Shock Waves in Lennard-Jones Liquids

Filling Process in an Open Tank

Rheological Properties of Emulsions Immersed in Electric Fields

Exact Solutions for Flexoelectric Response in Nanostructures

Molecular dynamic simulation and equation of state of Lennard-Jones chain fluids

A Sensible Estimate for the Stability Constant of the Lennard-Jones Potential

Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid

First- and second-order wave generation theory

Revisiting the Instability and Bifurcation Behavior of Soft Dielectrics

Molecular Dynamics Simulation of Nanobubbles

Similar Documents

Molecular Dynamics Simulations on Internal Structures of Normal Shock Waves in Lennard-Jones Liquids

Filling Process in an Open Tank

Rheological Properties of Emulsions Immersed in Electric Fields

Exact Solutions for Flexoelectric Response in Nanostructures

Molecular dynamic simulation and equation of state of Lennard-Jones chain fluids

A Sensible Estimate for the Stability Constant of the Lennard-Jones Potential

Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid

First- and second-order wave generation theory

Revisiting the Instability and Bifurcation Behavior of Soft Dielectrics

Molecular Dynamics Simulation of Nanobubbles