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You searched for +publisher:"University of Notre Dame" +contributor:("Prof. Edward J. Maginn, Committee Member"). Showing records 1 – 2 of 2 total matches.

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University of Notre Dame

1. Jindal Kiritkumar Shah. Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>.

Degree: Chemical and Biomolecular Engineering, 2004, University of Notre Dame

We report the first molecular simulation study of 1-n-butyl-3-methylimidazolium hexafluorophosphate, a widely studied ionic liquid. Monte Carlo simulations are carried out in the isothermal-isobaric ensemble to calculate the molar volume, cohesive energy density and liquid structure as a function of temperature and pressure. A united atom forcefield is developed using a combination of ab initio calculations and literature parameter values. This forcefield treats the anion hexafluorophosphate as a spherically symmetric interaction site and is later modified to account for the atomistic details of the anion. The results obtained from different forcefields are compared against each other to determine the influence of the molecular representation of the anion on the thermophysical properties of the ionic liquid. The accuracy of the forcefields in predicting the volumetric properties is assessed by a direct comparison of the results with experimental observations. Calculated molar volumes (or densities) are within 5 % of experimental values, and a reasonable agreement is obtained between computed and experimental values of the isothermal compressibility and volume expansivity. Local structure, presented in the form of radial distribution functions, shows that the anions are found to preferentially cluster in two favorable regions near the cation. We also assess the applicability of the molecular simulations to calculate the Henry’s constant of gases with a wide range of solubilities. The results of the Widom test particle insertion method and expanded ensemble simulations are reported. A comparison between the simulation results and experiments shows good agreement. The study reveals inherent difficulty associated with the Widom test particle insertion method in determining the excess chemical potential, while the expanded ensemble method appears to be somewhat better. Local organization of solvent molecules about the solute molecules is used to identify interactions governing the observed solubility behavior. Advisors/Committee Members: Prof. Edward J. Maginn, Committee Member.

Subjects/Keywords: expanded ensemble; test particle insertion; Henry’s constant; free energy; molecular simulation; forcefield; Monte Carlo; ionic liquid

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Shah, J. K. (2004). Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/pg15bc40k8f

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Shah, Jindal Kiritkumar. “Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>.” 2004. Thesis, University of Notre Dame. Accessed October 19, 2020. https://curate.nd.edu/show/pg15bc40k8f.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Shah, Jindal Kiritkumar. “Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>.” 2004. Web. 19 Oct 2020.

Vancouver:

Shah JK. Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>. [Internet] [Thesis]. University of Notre Dame; 2004. [cited 2020 Oct 19]. Available from: https://curate.nd.edu/show/pg15bc40k8f.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Shah JK. Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>. [Thesis]. University of Notre Dame; 2004. Available from: https://curate.nd.edu/show/pg15bc40k8f

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Notre Dame

2. Manish Sushil Kelkar. Computing Transport Properties of Molecular and Ionic Fluids Using Atomistic Simulations</h1>.

Degree: Chemical Engineering, 2007, University of Notre Dame

We report the results of first atomistic simulation study to compute the thermal conductivity of ionic liquid as well as the effect of water content on the transport properties (such as viscosity and thermal conductivity) of these liquids. Atomistic simulations are conducted to examine the dependence of the transport properties of ionic liquids (1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide and 1-ethyl-3-methylimidazolium ethylsulfate) on temperature and water content. A nonequilibrium molecular dynamics procedure is utilized along with an established fixed charge force field. It is found that the simulations quantitatively capture the temperature dependence of the viscosity. They also qualitatively capture the drop in viscosity that occurs with increasing water content. Using mixture viscosity models, it is shown that the relative drop in viscosity with water content is actually less than that which would be predicted for an ideal system. This finding is at odds with the popular notion that small amounts of water cause an unusually large drop in the viscosity of ionic liquids. The simulations suggest that due to preferential association of water with anions and the formation of water clusters, the excess molar volume is negative. This means that dissolved water is actually less effective at lowering the viscosity of these mixtures when compared to a solute obeying ideal mixing behavior. The experimental results for thermal conductivity of 1-ethyl-3-methylimidazolium ethylsulfate were not yet available but the simulation results were in good agreement with the experimental results of other ionic liquids. Classical atomistic simulations are also used to compute the enthalpy of vaporization of a series of ionic liquids comprised of the 1-alkyl-3-methylimidazolium cations paired with the bis(trifluoromethylsulfonyl)imide anion. The calculations show that the enthalpy of vaporization is the lowest for neutral ion pairs. Nonneutral clusters have much higher vaporization enthalpies than their neutral counterparts, and thus are not expected to make up a significant fraction of volatile species. The enthalpy of vaporization increases slightly as the cation alkyl chain length increases and as temperature decreases. Advisors/Committee Members: PROF. JOAN F. BRENNECKE, Committee Member, PROF. DANIEL J. GEZELTER, Committee Chair, PROF. MARK A. STADTHERR, Committee Member, PROF. WILLIAM F. SCHNEIDER, Committee Member, PROF. EDWARD J. MAGINN, Committee Member.

Subjects/Keywords: atomistic simulations; transport properties; molecular simulations; ionic liquids

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Kelkar, M. S. (2007). Computing Transport Properties of Molecular and Ionic Fluids Using Atomistic Simulations</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/jq085h75z8k

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Kelkar, Manish Sushil. “Computing Transport Properties of Molecular and Ionic Fluids Using Atomistic Simulations</h1>.” 2007. Thesis, University of Notre Dame. Accessed October 19, 2020. https://curate.nd.edu/show/jq085h75z8k.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Kelkar, Manish Sushil. “Computing Transport Properties of Molecular and Ionic Fluids Using Atomistic Simulations</h1>.” 2007. Web. 19 Oct 2020.

Vancouver:

Kelkar MS. Computing Transport Properties of Molecular and Ionic Fluids Using Atomistic Simulations</h1>. [Internet] [Thesis]. University of Notre Dame; 2007. [cited 2020 Oct 19]. Available from: https://curate.nd.edu/show/jq085h75z8k.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Kelkar MS. Computing Transport Properties of Molecular and Ionic Fluids Using Atomistic Simulations</h1>. [Thesis]. University of Notre Dame; 2007. Available from: https://curate.nd.edu/show/jq085h75z8k

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

.