challenge
Submitted by site admin on Mon, 2010-12-20 15:01.
Submitted by site admin on Wed, 2010-12-15 20:57.
The results of the Sixth Industrial Fluid Properties Simulation Challenge were announced at a special session at the AIChE Annual Meeting in Salt Lake City in November 2010. Entrants were challenged to predict the mutual solubility in liquid-liquid equilibria of water and a glycol ether (PROGLYDE DMM TM) as a function of temperature. Unlike most organic solvents, glycol ethers and glycol diethers exhibit an “inverse solubility” relationship with water. They 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.
Submitted by site admin on Tue, 2010-11-02 21:17.
Data:
| |
Upper phase |
lower phase |
| T |
wt % DPGDME |
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
** UPDATED ** October 22, 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.
Submitted by site admin on Wed, 2010-02-17 22:43.
Sixth Challenge
The sixth industrial fluid properties simulation challenge
F. H. Case, A. Chaka, J. D. Moore, R. D. Mountain, R. B. Ross, V. K. Shen, and E. A. Stahlberg
Fluid Phase Equilib., 310, 1-3 (2011).
http://dx.doi.org/10.1016/j.fluid.2011.07.016
Benchmarks for the sixth industrial fluid properties simulation challenge
F. A. Donate, K. Hasegawa, and J. D. Moore
Fluid Phase Equilib., 310, 4-6 (2011).
http://dx.doi.org/10.1016/j.fluid.2011.08.014
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:
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.
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 |
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.
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
|
