challenge

The Sixth Industrial Fluid Properties Simulation Challenge

Submitted by site admin on Wed, 2010-06-16 16:21.

Objective

The objective of this challenge is to test the ability of computer modeling to predict the mutual solubility in liquid-liquid equilibria of water and a glycol ether as a function of temperature.

Timeline

June 16, 2010: problem announced
October 15, 2010: entries due; to be submitted to contest@ifpsc.org
November 2010: champions announced at the AIChE annual meeting IFPSC session

Background

Unlike most organic solvents, glycol ethers and glycol diethers exhibit an “inverse solubility” relationship with water. That is, in the range of normal process conditions they become more compatible as they are cooled and are completely miscible below the lower critical solution temperature (LCST). This behavior is typically rationalized in terms of a temperature-dependent balance between hydrophobic and hydrophilic interactions. This balance of interactions in aqueous solutions is of great scientific and practical importance as a key driving force in phenomena like self-assembly and protein folding.

Glycol ethers are used in a wide range of product formulations and industrial processes. For example, they are used as solvents and co-solvents in both organic- and water-based formulations for applications such as cleaning solutions, paints, coatings, and inks. A variety of other novel applications have been proposed that take advantage of the inverse solubility behavior.

Simulation Challenge Publications

challenge

Submitted by site admin on Wed, 2010-02-17 22:43.

Fifth Challenge

The fifth industrial fluid properties simulation challenge
Fiona H. Case, Anne Chaka, Jonathan D. Moore, Raymond D. Mountain, James D. Olson, Richard B. Ross, Martin Schiller, Vincent K. Shen, Eric A. Stahlberg
Fluid Phase Equilibria, Volume 285, Issues 1-2, Pages 1-3 (15 November 2009)
http://dx.doi.org/10.1016/j.fluid.2009.08.005

Benchmarks for the fifth industrial fluid properties simulation challenge
James D. Olson, Richard E. Morrison, Loren C. Wilson
Fluid Phase Equilibria, Volume 285, Issues 1-2, Pages 4-7 (15 November 2009)
http://dx.doi.org/10.1016/j.fluid.2009.07.004

First Challenge Rules

challenge

Submitted by site admin on Wed, 2010-02-17 22:12.

Guidelines

1) Each contestant can consider any or all of the three posed problem sets (Problems). Each problem consists of several parts. All parts of a problem must be be completed to qualify as an acceptible entry. Contestants must register as a participant to enter the contest (Register). By registering contestants accept these guidelines.

2) Dr. Raymond D. Mountain (raymond.mountain@nist.gov) is the competition committee chair. All inquires and entries should be presented to him.

3) The technique, procedure, and results should be submitted in a format suitable for submission to a professional scientific journal. Adequate documentation, sufficient to allow other experts, upon reasonable effort, to produce identical results must be disclosed. References to previously published documentation, available in the open literature, are appropriate. Timing data, e.g. average run time(s), hardware, etc. shall be included; however, this is not a criterion for successful completion of the competition. Please note that the results are to be given in SI units.

4) Because this competition is considered a test of predictive methods, only experimental data that are publicly available can be used in the development or optimization of any parameters used within the simulation. This includes any modification of previously published force fields. If several data sets exist for certain compounds, please consult this website or the competition chair for guidance.

5) If a contestant considers some additional and available information would be appropriate in the solution of the problem, such information or an inquiry should be sent to the competition chair. If the competition committee feels that this information is useful, it will be posted on this website so that it will be available to all contestants.

6) The molecular simulation community and the prospective user community can learn from an assortment of different techniques. Therefore, the competition committee encourages entries based on novel techniques, poorly optimized force fields, etc.

7) Entries are due on September 3, 2002.

8) Evaluation of each entry is expected to be completed before the 2002 Annual Meeting of AIChE (Nov 3-8, 2002). Evaluation of each entry will be based on:

First Challenge Problems

challenge

Submitted by site admin on Wed, 2010-02-17 22:10.

Problem Set 1. Vapor Liquid Equilibria

Part a) Determine the Px curve for a mixture of dimethyl ether and propylene at -20 °C (253.15 K)with explicit pressures for x=0, 0.2, 0.4, 0.6, 0.8, 1.0 and the pressure at 20 °C (293.15 K) for x=0.5

Part b) Determine the pressure and composition of the azeotropic point for a mixture of nitroethane and propylene glycol monomethyl ether at 80 °C (353.15 K)and at 40 °C (313.15 K), and the bubble point pressure for x=0.2 (nitroethane) and x=0.5

Problem Set 2. Prediction of density

The task is to determine the density of the following fluids at the specified conditions. Benchmarks are provided for part a, water.

First Challenge Benchmark Data

challenge

Submitted by site admin on Wed, 2010-02-17 22:08.

Problem 1a	Vapor-Liquid Equilibria for Dimethyl Ether(1) + Propylene(2)
Problem Conditions	(1) Px data at 253.15 K		(2) Px data at 293.15 K
	x₁=0.0, 0.2, 0.4, 0.6, 0.8, 1.0		x₁=0.5 (mole fractions)
Recommended Experimental Values:	x₁	(kPa)	x₁	(kPa)
	0.0	307.2 ± 0.5	0.5	794.4 ± 1.2
	0.2	277.3 ± 0.5
	0.4	245.7 ± 0.5
	0.6	210.8 ± 0.5
	0.8	170.9 ± 0.5
	1.0	125.0 ± 0.5
Problem 1b	Vapor-Liquid Equilibria for Nitroethane (1) + Propylene Glycol Monomethyl Ether (2)
Problem Conditions	(1) Azeotropic/Px data at 353.15 K		(2) Azeotropic/Px data at 313.15 K
	x₁=azeotrope, 0.2, 0.5		x₁=azeotrope, 0.2, 0.5
Recommended Experimental Values:	x₁	(kPa)	x₁	(kPa)
	0.2	29.36 ± 0.06	0.2	4.92 ± 0.1
	0.5	33.54 ± 0.06	0.5	5.96 ± 0.1
Azeotrope	0.765 ± 0.045	34.72 ± 0.05	0.825 ± 0.045	6.34 ± 0.1
Problem II(a)	Water Density
Problem Conditions	0.1 MPa, 293 K		2.0 MPa, 423 K
Recommended Experimental Values:	998.237 ± 0.001 kg·m^-3		918.012 ± 0.009 kg·m^-3
Problem II(b)	Cyclohexane Density
Problem Conditions	0.1 MPa, 300 K		20.0 MPa, 400 K
Recommended Experimental Values:	772.13 ± 0.3 kg·m^-3		702.9 ± 1.4 kg·m^-3
Problem II(c)	2-Propanol Density
Problem Conditions	0.1 MPa, 298.15 K		5 MPa, 400 K
Recommended Experimental Values:	781.86 ± 0.70 kg·m^-3		680.40 ± 2.72 kg·m^-3
Problem II(d)	Diethanol Amine Density
Problem Conditions	0.1 MPa, 330 K		5 MPa, 400 K
Recommended Experimental Values:	1072.7 ± 0.3 kg·m^-3		1025.2 ± 0.3 kg·m^-3
Problem II(e)	1,2,3-Trichloropropane Density
Problem Conditions	0.1 MPa, 290 K		1.5 MPa, 400 K
Recommended Experimental Values:	1393.3 ± 0.3 kg·m^-3		1245.9 ± 0.3 kg·m^-3
Problem II(f)	Triethylene Glycol Density
Problem Conditions	0.1 MPa, 310 K		2 MPa, 280 K
Recommended Experimental Values:	1110.7 ± 0.3 kg·m^-3		1135.0 ± 0.3 kg·m^-3
Problem II(g)	Pyridine Density
Problem Conditions	0.1 MPa, 298 K		10 MPa, 375 K
Recommended Experimental Values:	978.2 ± 0.5 kg·m^-3		909 ± 4 kg·m^-3
Problem II(h)	Aqueous Choline Chloride Density
Problem Conditions	0.1 MPa, 298 K	20% choline chloride	1.0 MPa, 305 K	10% choline chloride
Recommended Experimental Values:	1020.52 ± 0.26 kg·m^-3		1006.80 ± 0.60 kg·m^-3
Problem II(i)	Methanol + Water Density
Problem Conditions	0.1 MPa, 325 K		10 MPa, 400 K
Recommended Experimental Values:	897.7 ± 1.1 kg·m^-3		828.8 ± 1.5 kg·m^-3
Problem III	Viscosity of 2-Propanol + n-Nonane Mixtures
Problem Conditions	0.1 MPa, 300 K
	n-Nonane	2-Propanol	x=0.5 2-Propanol	x=0.75 2-Propanol
Recommended Experimental Values:	0.650 ± 0.007 mPa×s	1.986 ± 0.021 mPa×s	0.756 ± 0.008 mPa×s	1.040 ± 0.011 mPa×s

First Challenge Results

challenge

Submitted by site admin on Wed, 2010-02-17 22:06.

Accurate physical property data is critical in process design, but it can be challenging to obtain reliable information, especially for unusual materials, mixtures, or state points far from ambient conditions. Some data are available in the literature, or can be estimated using empirical correlations base on literature data. Resources exist to aid the experimental evaluation of data at NIST, in the AIChE DIPPR consortium, and at a diminishing number of contract measurement laboratories. But computer simulation holds out great promise in this area. In the future we would hope to build models of sufficient accuracy to confidently predict physical properties, even for materials that had never been studied experimentally. The AIChE meeting in Indianapolis marked the culmination of the “First Industrial Fluids Properties Simulation Challenge” established by a number of industrial companies, and sponsored by the AIChE CoMSEF division, to judge the progress of the computer simulation community towards this lofty goal. The open challenge made at last years meeting, was to predict densities, viscosities, and vapor liquid equilibria for a specified set of industrially relevant organic fluids and mixtures. For comparison, these properties were also evaluated experimentally by teams at Dow Chemical and NIST. At a well attended session on Sunday the “Great Lake Regressors”, a team of researchers from the University of Minnesota, University of Notre Dame, Wayne State University, and SUNY Buffalo, were recognized as the only group able to attempt to prediction of both equilibrium and transport properties using the same approach, and their success in predicting vapor liquid equilibria for mixed systems without fitting to experimental data for the pure components. The champion in the density prediction section was Huai Sun from Aeon Technology in San Diego. The champions in the viscosity prediction for n-nonane/iospropanol mixtures were Marcus Martin and Aidan Thompson from Sandia, and the most accurate prediction of vapor liquid equilibria for mixtures of dimethyl ether/propylene and of nitroethane/propylene glycol was obtained by Andreas Klamt from COSMOLogic GmbH. The organizing committee felt that the competition was successful in providing an assessment of current capabilities, and promoting the development of industrially relevant simulation techniques they plan to repeat the challenge, with different properties and materials, in 2003-2004.

Second Challenge Problem 3

challenge

Submitted by site admin on Wed, 2010-02-17 21:59.

Problem 3 Summary

Determine the heat of mixing for 2 binary systems at 4 equally spaced compositions and 2 temperatures (a total of 16 state points). The first mixture is of a liquid amine and a hydrocarbon (n-butylamine [CAS # 109-73-9] and n-heptane [CAS #142-82-5]) and the second is of the same liquid amine and water (n-butylamine [CAS # 109-73-9] and water [CAS # 7732-18-5]).

n-butylamine

Hill formula: C₄H₁₁N

CAS # 109-73-9

Other names:
1-Aminobutane
1-Butanamine
1-Butylamine
Butylamine
Butylamine, n
Monobutylamine
Mono-n-butylamine
n-C₄H₉NH₂

Second Challenge Problem 2

challenge

Submitted by site admin on Wed, 2010-02-17 21:47.

Problem 2 Summary

Determine the Henry’s law constants (HLC) of 4 common gases (N₂, CO₂, CH₄, and O₂) in one organic solvent (ethanol [CAS # 64-17-5]) at two temperatures (323 and 373 K).

Ethanol

Hill formula: C₂H₆O

Other names:
Absolute ethanol
Alcohol
Ethyl alcohol
Ethyl hydroxide
EtOH
Fermentation alcohol
Grain alcohol
Methylcarbinol

Second Challenge Problem 1

challenge

Submitted by site admin on Wed, 2010-02-17 21:40.

Problem 1 Summary

Part 1-1: Determine the value (and uncertainty) of the vapor pressure and heat of vaporization of acetone [CAS # 67-64-1] at these temperatures:
330, 375, 425, and 460 K

Acetone

Hill formula: C₃H₆O

Other names:
β-Ketopropane
2-Propanone
Allylic alcohol
Dimethyl ketone
Dimethylformaldehyde
Ketone propane
Ketone, dimethyl-
Methyl ketone
Propanone

Second Challenge Photos

challenge

Submitted by site admin on Wed, 2010-02-17 21:34.

Problem 1 - Vapor Pressure and Heat of Vaporization of Liquids

1^st place:

F. Suhan Baskaya, Neil H. Gray, Z. Nevin Gerek, and J. Richard Elliott
Chemical Engineering Dept.
The University of Akron
Akron, OH 44325-3906

2^nd place:

Marcus G. Martin^a, Mary J. Biddy^b
^aComputational Materials and Molecular Biology
Sandia National Laboratories, PO Box 5800, Mail Stop 0310, Albuquerque, NM 87185-0310
^bDepartment of Chemical and Biological Engineering
University of Wisconsin, 1415 Engineering Drive, Madison, WI 53706

Other Entrants:

Satoru Kuwajima
NanoSimulation Associates, 825-1 Amado-cho, Villa D.E. 201, Hanamigawa-ku, Chiba-shi, Chiba 262-0043, Japan
Xiofeng Li, Chuanjie Wu, Xiaoguang Bao, Huai Sun
School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai 200240, China
Y. Boutard^a, Ph. Ungerer^a,b, J.M. Teuler^b, M.G. Ahunbay^b, S.F. Sabater^c, J. Perez^c, A. Mackie^c, E. Bourasseau^d
^aInstitut Français du Pétrole, 1-4 Avenue de Bois Préau, 92852 Rueil Malmaison, France
^bUniversité de Paris Sud, Laboratoire de Chimie Physique, UMR CNRS 8000, 91405 Orsay, France
^cDepartament d'Engenyeria Quimica, ETSEQ, Universitat Rovira i Virgili, Avinguda dels Paisos Catalans, 26, 43007 Tarragona, Spain
^d Département de Physique Théorique et Appliquée, Direction des Applications Militaires, Commissariat à l'Energie Atomique, France

Navigation

User login

challenge

Fifth Challenge

Guidelines

Problem Set 1. Vapor Liquid Equilibria

Problem Set 2. Prediction of density

Problem 1a

Problem 1b

Problem II(a)

Problem II(b)

Problem II(c)

Problem II(d)

Problem II(e)

Problem II(f)

Problem II(g)

Problem II(h)

Problem II(i)

Problem III

Problem 3 Summary

n-butylamine

Problem 2 Summary

Ethanol

Problem 1 Summary

Part 1-1: Determine the value (and uncertainty) of the vapor pressure and heat of vaporization of acetone [CAS # 67-64-1] at these temperatures: 330, 375, 425, and 460 K

Acetone

Problem 1 - Vapor Pressure and Heat of Vaporization of Liquids

1st place:

2nd place:

Other Entrants:

Part 1-1: Determine the value (and uncertainty) of the vapor pressure and heat of vaporization of acetone [CAS # 67-64-1] at these temperatures:
330, 375, 425, and 460 K

1^st place:

2^nd place: