231 Poster Session: Thermodynamics and Transport Properties (Area 1A)

Monday, November 17, 2014: 6:00 PM
Galleria Exhibit Hall (Hilton Atlanta)
Description:
Area 1a Poster Session. Contributions in all areas of thermodynamics and transport properties are welcome. Posters can include equations of state, simulations, experiments, and/or theories. Many posters will likely discuss thermodynamics and phase behavior, since slots in those sessions are limited compared to the high demand.

Sponsor:
Thermodynamics and Transport Properties

Chair:
Neeraj Rai
Email: neerajrai@che.msstate.edu

Co-Chair:
Andrew Paluch
Email: paluchas@miamioh.edu

- indicates paper has an Extended Abstract file available on CD.


(231a) Modeling Synthesis of Mesoporous Silica Materials with Hybrid MD/MC Simulations
Szu-Chia Chien, Germán Pérez-Sánchez, José R. B. Gomes, Miguel Jorge, Scott M. Auerbach and Peter A. Monson

(231aa) Estimation of the Acentric Factor for Polycyclic Aromatic Hydrocarbons (PAH) and Fullerenes
Christopher Pope

(231ab) Understanding the Behavior of Human Serum Albumin in Ionic Liquids Using Molecular Dynamics and Metadynamics
Vance Jaeger and Jim Pfaendtner

(231ac) Application of Two Novel Modified NRTL Models for Stability Check, Miscibility, Incipient and Coordinates of Consolute Point of Binary Liquid-Liquid Equilibria Systems
Younas Dadmohammadi, Solomon B. Gebreyohannes, Brian J. Neely, Robert L. Robinson Jr. and Khaled A. M. Gasem
File available
(231ad) Prediction of Human Serum Albumin Binding Affinity for Anti-Cancer Drugs Using Norm Indexes
Qian Haicheng Sr., Kanwal Kanwal Jr., Jia Qingzhu, Wang Qiang, Xu Xiangying, Ji Huifen, Yin Jingchen, Wang Wenxuan, Ma Peisheng Sr., Hao Qinglan and Deng Yu

(231ae) Atomistic Models for High-Throughput Prediction of Hydration Free Energies
Jia Fu and Jianzhong Wu

(231af) A Molecular Thermodynamic Model for the Stability of Hepatitis B Capsids
Jehoon Kim and Jianzhong Wu

(231ag) Thermophysical Properties of Fresh and Lean Thermally Degraded N-Methyldiethanolamine
Ahmad Abukaashabeh, Emad Alhseinat, Sameer Al-Asheh, Fawzi Banat and Vikas Mittal

(231ah) Hydration Free Energies Calculated Using the AMBER ff03 Charge Model for Natural and Unnatural Amino Acids and Multiple Water Models
George Khoury, Nikita Bhatia and Christodoulos A. Floudas
File available
(231ai) Proposal and Evaluation of a New Norm-Based QSAR Model for HIV-1 Reverse Transcriptase Inhibitors for 2-Amino-6-Arylsulfonylbenzonitriles and Congeners
Kanwal Kanwal Jr., Qian Haicheng Sr., Jia Qingzhu, Wang Qiang, Xu Xiangying, Ji Huifen, Yin Jingchen, Wang Wenxuan, Ma Peisheng Sr., Hao Qinglan and Deng Yu

(231aj) Quantification of Hydrogen Bond Enthalpy and Entropy with COSMO Polarization Charge Densities
Andreas Klamt

(231ak) Thermodynamic Stability of Capillary Condensation in Ordered Mesoporous Silica with Surface Roughness
Tatsumasa Hiratsuka, Hideki Tanaka and Minoru Miyahara

(231al) Thermohydraulic Characteristics of a MICRO-Fin TUBE with Twisted Tape Inserts
Smith Eiamsa=Ard

(231am) To Dramatically Improve the Ability of CO2 Capture By Ionic Liquids - Is It a Critical Criterion to Focus in Nano-Scale?
Wenlong Xie, Xiaohua Lu, Xin Feng and Tengteng Fan

(231ao) Application of the COSMO-SAC-Dsp Model in Drug Solubility Prediction
Chieh-Ming Hsieh

(231ap) Solvent Properties of Lipidic Ionic Liquids
Blane D. Green, Kevin N. West, Richard A. O'Brien and James H. Davis Jr.

(231aq) Minimum in the Thermal Conductivity of Supercooled Water: A Computer Simulation Study
John Biddle, Fernando Bresme, Jan Sengers and Mikhail A. Anisimov

(231ar) Reaction Kinetics of Some Important Alkanolamines with Carbon Dioxide in Aqueous Solutions Using Stopped Flow Technique
Abdelbaki Benamor and Mohammed Jaber Almarri

(231as) Density and Speed of Sound of Binary Mixtures of (Diethyl Malonate + Methanol) at Different Temperatures and Atmospheric Pressure
Ricardo Torres and Mariana Libório

(231at) Physical Property and Free Volume Correlations of Highly-Branched Alkylimidazoles for Gas Separations
Matthew S. Shannon, Joshua Moon, A. Christopher Irvin, Haining Liu, C. Heath Turner and Jason E. Bara

(231au) Molecular Simulation Study of Diffusion of Alcohol-Water Mixture in Polyacrylate Membranes
Sriramvignesh Mani and Rajesh Khare

(231av) Octanol-Water Partition Coefficient of Trichloroethylene Via Molecular Simulations
Himanshu Goel, Shanmuga Venkatesan, Daniel C Botta and Neeraj Rai

(231aw) Developing First Principles Monte Carlo Methods for Phase Equilibria in the CP2K Software Suite
Neeraj Rai, J. Ilja Siepmann, Troy van Voorhis, Ben Slater and Michiel Sprik

(231ax) Structural and Transport Properties of Liquid Benzene
Shanmuga Venkatesan, Katie A. Maerzke, Neeraj Rai and J. Ilja Siepmann

(231ay) Volumetric, Viscometric and Acoustic Properties of Binary Mixtures of n-Butylamine Acetate + 1-Propanol at Different Temperatures and Atmospheric Pressure
Ricardo Torres, Andreia Morandim-Giannetti and Gustavo Olivieri

(231az) Liquid Dynamic Viscosities of 1-Butanol and 2-Butanol up to 30 Mpa and 353 K
Luis A. Galicia-Luna, Alfredo Pimentel-Rodas and Jose J. Castro-Arellano

(231b) Solubility of Water in Alkanes, Perfluoroalkanes and Perfluoroalkylalkanes: Experimental Results and SAFT Modeling
Pedro Morgado, Gaurav Das, Rita Gomes, Amparo Galindo, Clare McCabe and Eduardo Filipe

(231ba) Experimental Determination of Densities of the Thiophene + Heptane and Thiophene + Nonane Mixtures up to 353 K and 20 Mpa
Luis A. Galicia-Luna, Jose Domenzain-Gonzalez and Jose J. Castro-Arellano

(231bb) Vapor -Liquid Equilibrium of the Ethyl Acetate and Isoamyl Acetate System at 500 Mbar, 1013.25 Mbar y 1500 Mbar
Grace V. de Leon and Andres Sanchez

(231bc) Flash Point of Binary Mixtures of Biodiesel + Different Diesel
Ricardo Torres, Daniel Trifoni and Ronaldo Santos

(231bd) Application of Volume Translation to Process Calculations
Amit Purohit
File available
(231be) A QSPR Approach for Accessing the Lower Heating Value
Karsten Müller, Johannes Albert and Wolfgang Arlt

(231c) Resummed Thermodynamic Perturbation Theory for Bond Cooperativity in Associating Fluids with Small Bond Angle
Amin Haghmoradi, Bennett D. Marshall II and Walter G. Chapman

(231e) Prediction of Kinematic Viscosities and Vapor-Liquid Equilibria for Ternary Systems Using Activity Coefficient Model
Katsumi Tochigi, Hiroyuki Matsuda, Kiyofumi Kurihara, Toshitaka Funazukuri and V.K. Rattan

(231f) The Gibbs-Helmholtz Equation in Chemical Process Technology
Paul M. Mathias
File available
(231g) Viscosity Prediction Model for Kuwaiti Heavy Crude Oils at Elevated Temperatures
Adel Elsharkawy, Osamah Alomair and Hassan Alkandari

(231h) A Study on the CO2 Uptake Behaviour of Supported [Hmim][NTf2] IL Sorbents
Xin Feng, Wenlong Xie, Tengteng Fan and Xiaohua Lu

(231i) Phase Behaviour of Ether Alcohol Blends for Reformulated Gasoline
Travis P. Benecke

(231j) Molecular Fundamentals of the Solubility of Gases in Liquid Crystals
Bernardo Oyarzún

(231k) Multi-Phase Equilibrium Flash with Salt Deposition in Systems with Multiple Salts
Angelo Lucia, Heath Henley, Edward Thomas and Ariana Clements
File available
(231n) Solubility of Essential Oils in Liquid and Supercritical Carbon Dioxide
Odell Glenn Jr.

(231o) Sigma Profile Generation with Conceptual Segment Approach
M. R. Islam and Chau-Chyun Chen

(231p) Comparison of Equation-of-State and Activity Coefficient Models for Representation of Vapor-Liquid Equilibrium Using the Peng Robinson Equation-of-State and Uniquac Activity Coefficient Model
Younas Dadmohammadi, Solomon B. Gebreyohannes, Agelia M. Abudour, Brian J. Neely, Robert L. Robinson Jr. and Khaled A. M. Gasem

(231q) Effect of Anions on CO2 Solubility of Ionic Liquids Using a Magnetic Suspension Balance
Daisuke Kodama, Masaki Watanabe, Takuya Shimomura, Takashi Makino and Mitsuhiro Kanakubo

(231r) Generalized Binary Interaction Parameters for the Peng-Robinson Equation of State
Agelia M. Abudour, Sayeed A. Mohammad, Robert L. Robinson Jr. and Khaled A. M. Gasem
File available
(231s) Thermal Analysis of Green Algae for Comparing Relationship Between Particle Size and Heat Evolved
Bongmun Kang

(231t) At the Interface Between Academic Statistical Mechanics and Industrial Process Design: Some Practical Guidelines for Equation of State Development
Arthur S. Gow, Robert Kelly, Jonathan Smolen and Anna O'Malley

(231u) Solubility of CO2 in Deep Eutectic Solvents: Experiments and Modeling
Mohamed K. Hadj-Kali, Sarwono Mulyono, Emad M. Ali and Inas M. Alnashef

(231v) Application of the Marrero and Pardillo Property Estimation Method to Unsubstituted Polycyclic Aromatic Hydrocarbons (PAH) and Fullerenes
Christopher Pope

(231w) Relationship Between Viscosity and CO2 Loading in Aqueous and Non-Aqueous Amine Solvents
Jason M. Tedstone, Jason E. Bara, Claire Belson and John W. Whitley

(231x) Methanol Content in Natural Gas Systems: Modelling with the GC-PR-CPA EoS
Martha Hajiw, Antonin Chapoy and Christophe Coquelet

(231y) Efficient Methods for Characterizing Biomolecular Hydration and Interactions
Erte Xi and Amish Patel
File available
(659b) Thermodynamic Analysis of a Lignocelullose-Based Furfural Biorefinery
Carlos A. Cardona, Hector A. Forero, Valentina Aristizábal and Alvaro Gómez
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