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OPTIMIZATION OF A TRANSFERABLE SHIFTED FORCE FIELD FOR INTERFACES AND INHOMOGENEOUS FLUIDS USING THERMODYNAMIC INTEGRATION

Razavi, Seyed Mostafa
http://orcid.org/0000-0002-7840-2670
http://rave.ohiolink.edu/etdc/view?acc_num=akron1481881698375321

Abstract Details

2016, Master of Science, University of Akron, Chemical Engineering.
In this work, a new all-MD approach to thermodynamic integration is proposed as a viable tool for vapor pressure calculation. Several tests were carried out to validate the method which resulted in less than 0.3% deviation from experimental data for critical temperatures below 0.85. A reasonable consistency between isochoric integration method (ITIC) method, Gibbs ensemble Monte Carlo method and Grand Canonical Monte Carlo method is achieved. The ITIC method is especially useful for vapor pressure calculation in low temperature high density range where Gibbs ensemble method fails to give enough statistics due to the insertion problem. This method was used to develop a Transferable Shifted Force Field based on the United Atom perspective (TranSFF-UA), taking the TraPPE-UA model as a starting point. A cutoff distance of 3s is universally applied and the potential is shifted to zero at the cutoff distance. Optimized non-bonded van der Waals parameters were obtained for each site type in different groups of molecules, including n-alkanes, branched alkanes, olefins, naphthenics and aromatic compounds. Vapor pressure, saturated liquid density, and compressed fluid density are used to characterize potential model. Vapor pressure deviations average near 9% for hydrocarbons. Saturated liquid density deviations average near 1% below a reduced temperature of 0.8. Compressed fluid densities exhibit deviations near 0.5% for the better potential models.
J. Richard Elliott (Advisor)
Jie Zheng (Committee Member)
Mesfin Tsige (Committee Member)
97 p.
Chemical Engineering
shifted-force Lennard-Jones; vapor liquid equilibrium; vapor pressure calculation; force field development; force field optmization; thermodynamic integration; molecular simulation; molecular dynamics; Monte Carlo

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Citations

  • Razavi, S. M. (2016). OPTIMIZATION OF A TRANSFERABLE SHIFTED FORCE FIELD FOR INTERFACES AND INHOMOGENEOUS FLUIDS USING THERMODYNAMIC INTEGRATION [Master's thesis, University of Akron]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=akron1481881698375321

    APA Style (7th edition)

  • Razavi, Seyed Mostafa. OPTIMIZATION OF A TRANSFERABLE SHIFTED FORCE FIELD FOR INTERFACES AND INHOMOGENEOUS FLUIDS USING THERMODYNAMIC INTEGRATION. 2016. University of Akron, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=akron1481881698375321.

    MLA Style (8th edition)

  • Razavi, Seyed Mostafa. "OPTIMIZATION OF A TRANSFERABLE SHIFTED FORCE FIELD FOR INTERFACES AND INHOMOGENEOUS FLUIDS USING THERMODYNAMIC INTEGRATION." Master's thesis, University of Akron, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1481881698375321

    Chicago Manual of Style (17th edition)

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© 2016, all rights reserved.
This open access ETD is published by University of Akron and OhioLINK.