Midwest Thermodynamics and Statistical Mechanics Conference

June 3-4, 2014

University of Illinois at Chicago

DETAILED PROGRAM

(Speakers are listed in boldface.)

Monday, June 2

Arrival

1:00 – 10:00 PM Campus housing check-in

Tuesday, June 3

8:00 – 9:00 Registration and working continental breakfast

9:00 – 9:10 Welcome and opening remarks

9:10 – 10:00 Invited talk: Cynthia Lo

Computational prediction of chemical reaction rates and product distributions in catalytic carbon dioxide hydrogenation

10:00 – 10:20 Working coffee break

10:20 – 10:40 Cluster Integral Evaluation of Thermodynamic Perturbation Terms

J. Richard Elliott , Andrew W. Schultz, David A. Kofke

University of Akron, Akron, OH

10:40 – 11:00 The Thermodynamic Functions for Dilute Relativistic Plasma

N.A. Hussein, D.A. Eisa and E.G. Sayed

Assiut University, Assiut, Egypt

11:00 – 11:20 The complete thermodynamics from a single molecular simulation

Rolf Lustig

Cleveland State University, Cleveland, Ohio

11:20 – 11:40 Prediction of Vapor-Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPP-EH Force Field

Evgenii O. Fetisov , J. Ilja Siepmann

University of Minnesota, Minneapolis, MN

11:40 – 12:00 Predicting the Chemical Potential of Solutes in Aqueous Solutions Using Infinite Dilution Properties

Andrew S. Paluch and Fenglin Han

Miami University, Oxford, OH

12:00 – 12:20 Triplet particle correlations in liquids and liquid mixtures from Fluctuation Solution Theory

Elizabeth A. Ploetz , Sadish Karunaweera, and Paul E. Smith

Kansas State University. Manhattan, KS

12:20 – 12:40 Statistical Thermodynamics: The Most Probable and Shifted Distributions

Gloria Ayoade and Robert G. Keil

University of Dayton, Dayton, OH

12:40 – 1:00 Molecular Modeling of Fluid Phase Equilibria for Ternary

Mixtures With Two Or Three Liquid Phases

David Harwood , Peng Bai, Angel D. Cortιs-Morales, Cornelis J. Peters, J. Ilja Siepmann

University of Minnesota, Minneapolis, MN

1:00 – 2:00 Working lunch

2:00 – 2:20 Transport of Ions and Water and Lipid Flip-Flop During Ligand-Coated Nanoparticle Permeation in a Lipid Membrane

Priyanka Oroskar , Bo Song, Sohail Murad, Cynthia Jameson

University of Illinois at Chicago, Chicago, IL

2:20 – 2:40 Exploring the separation of light hydrocarbons in the metal-organic framework Fe2(dobdc)

Jeffrey C. Sung , Peng Bai, Joshua Borycz, Pragya Verma, Allison L. Dzubak, Laura Gagliardi, Donald G. Truhlar, and J. Ilja Siepmann

University of Minnesota, Minneapolis, MN

2:40 – 3:00 Effect of Strong Binding Sites on Hydrogen Storage in Metal-Organic Frameworks: Compromise between Volumetric and Gravimetric Storage

Yamil J. Colσn , David Fairen-Jimenez, Christopher E. Wilmer, and Randall Q. Snurr

Northwestern University, Evanston, IL

3:00 – 3:20 Transport of vanadium and vanadyl ions across zeolite membranes: a molecular dynamics study

Kevin Hinkle , Sohail Murad

University of Illinois at Chicago, Chicago, IL

3:20 – 3:40 Understanding Retention of Block Copolymers in Size Exclusion Chromatography and Liquid Chromatography at the Critical Condition

Kimberly Struk , Mark R. Schure, and J. Ilja Siepmann

University of Minnesota, Minneapolis, MN

3:40 – 4:00 A Thermodynamic Model of Adsorbed Natural Gas Tanks

Hongda Zhang and Randall Q. Snurr

Northwestern University, Evanston, IL

4:00 – 4:20 Working coffee break

4:20 – 4:40 Phase-field model of viscoelastic polymer

Zhuo Ma , Xiao Wang, Wei Hong

Iowa State University, Ames, IA

4:40 – 5:00 Drainage and stratification kinetics of foam films

Yiran Zhang , Subinuer Yilixiati and Vivek Sharma

University of Illinois at Chicago, Chicago, IL

5:00 – 5:20 Thermal conductivity reduction due to isotope substitution in graphene-analogous low-dimensional materials

Upamanyu Ray

Iowa State University, Ames, Iowa

5:20 – 5:40 Stability and structural analysis of the different conformers of merocyanine and the its protonated merocyanine forms

Rahul Singh , Ganesh Balasubramanian

Iowa State University, Ames, IA

5:40 – 6:00 Predicted Methods For CO2 Solubilities in Ionic Liquids

Quintin Sheridan

University of Notre Dame, Notre Dame, IN

6:00 – 6:30 Molecular Toxicity Mechanisms of Ionic Liquids

Brian Yoo , Benxin Jing, Jindal Shah, Y. Elaine Zhu, Edward Maginn

University of Notre Dame, Notre Dame, IN

7:00 – 8:30 Working conference banquet

Wednesday, June 4

Campus housing check-out

7:30 – 8:30 Continental Breakfast

8:30 – 9:20 Invited talk: Ganesh Balasubramanian

Thermal transport in isotope substituted carbon nanomaterials: From fundamentals to design

9:20 – 9:40 Working coffee break

9:40 –10:00 Force Field Development for Gas Adsorption in the M-MOF-74 Series Based on First Principles Calculations

Emmanuel Haldoupis , Huiliang Shi, Joshua Borycz, Konstantinos Vogiatzis, Laura Gagliardi, and J. Ilja Siepmann

University of Minnesota, Minneapolis, MN

10:00 –10:20 H2S Force Field Development

Mansi S. Shah , Michael Tsapatsis and J. Ilja Siepmann University of Minnesota, Minneapolis, MN

10:20 –10:40 Determination of Bonded Potentials for Complex Molecules Using a Monte Carlo Approach Combining Configurational-bias Sampling and Simulated Annealing

Rebecca K. Lindsey and J. Ilja Siepmann

University of Minnesota, Minneapolis, MN

10:40 – 11:00 An Introduction to the TraPPE Parameter and Properties Database

Becky L Eggimann , Amara J Sunnarborg, J Ilja Siepmann

Wheaton College, Wheaton, IL

11:00 – 11:20 Working coffee break

11:20 –11:40 Liquid-liquid equilibria for dissipative particle dynamics particles: Gibbs ensemble Monte Carlo simulation protocols and improved equation of state

Thilanga P. Liyana-Arachchi , Sumanth N. Jamadagni, David Eike, Peter H. Koenig, and J. Ilja Siepmann

University of Minnesota, Minneapolis, MN

11:40 –12:00 Brownain dynamics simulation of discrete red blood cell model based on kinetic theory with constraints

Kyung-Hyo Kim , Rogelio Lopez, and Lewis E. Wedgewood

University of Illinois at Chicago, Chicago, IL

12:00 –12:20 Development of a GPU Optimized Gibbs Ensemble Monte Carlo Simulation Engine

Jason R. Mick , Kamel Rushaidat, Brock Jackman, Yuanzhe Li, Loren Schwiebert, Jeffrey J. Potoff

Wayne State University

12:20 –12:40 Coarse­Grained Study of Small Molecule Adsorption in a Phospholipid Monolayer: Thermal and Concentration Effects of a Consciousness Impairing Metabolite

Manuela A Ayee and Belinda S Akpa

University of Illinois at Chicago, Chicago, IL

12:40 – 1:00 Direct Molecular-Level Adiabatic Simulation and Applications

W.R. Smith , S. Figueroa-Gerstenmaier, M. Francova

University of Ontario, Oshawa, Ontario, Canada

1:00 – 1:20 Importance of Statistical Mechanics in Biology

A. M. Ali

Assiut University, Assiut, Egypt

1:20 – 1:30 Conference Wrap-Up

1:30 – 2:30 Working lunch / box lunch pickup