US2016092660A1PendingUtilityA1
Characterization of Complex Hydrocarbon Mixtures for Process Simulation
Est. expiryOct 4, 2033(~7.2 yrs left)· nominal 20-yr term from priority
G16C 20/40G16C 20/30G06F 19/701
39
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Claims
Abstract
A process for simulating the composition and properties of hydrocarbon mixtures such as petroleum fractions with a reduced number of representative compounds that closely match the characteristics of the complete molecular composition of the mixture.
Claims
exact text as granted — not AI-modified1 . A method of characterizing a hydrocarbon mixture comprising:
a) providing compilation of identified chemical pure or compound species marked with identifiers and including chemical and physical properties, wherein compound species comprise a compilation of related molecules in chemical equilibrium and wherein the compound species are computed by group contribution methods; b) providing average analytical properties of a hydrocarbon mixture; c) selecting pure and compound species for a specific hydrocarbon mixture of interest; d) determining the composition of each pure or compound species in the mixture that maximizes the Shannon entropy of the specific mixture and satisfies the constraints imposed by the application of mixing rules; e calculating properties of the hydrocarbon mixture that match the average analytical properties of the hydrocarbon mixture, and; f) displaying the results.
2 . The method of claim 1 wherein the mixture that maximizes the Shannon entropy is calculated by determining the composition (X i ) of each compound or compound species that maximizes the Shannon entropy of the mixture, S, by a model that satisfies the equation
max
x
{
S
=
-
∑
i
X
i
·
Ln
(
X
i
)
}
and satisfies the constraints imposed by the application of mixing rules by the equation
P
_
j
=
∑
j
X
i
·
P
i
,
j
and calculating of the properties of the mixture to match the average properties of the sample, P j;
3 . The method of claim 1 wherein the wherein the compound species are computed by a combination of group contribution and molecular connectivity methods.
4 . The method of claim 1 wherein the hydrocarbon mixture comprises hydrocarbons having carbon number of 1 to 40.
5 . The method of claim 1 wherein the method is integrated into a chemical process simulation computerized program.
6 . The method of claim 1 wherein the results, f), are displayed in a spreadsheet computer program.
7 . The method of claim 5 wherein the chemical process computerized program comprises Computer-Aided Process Engineering, CAPE-Open, process simulation modules.
8 . The method of claim 5 wherein the chemical process computerized program is ProMax™.
9 . The method of claim 1 wherein the results are displayed by a component of Microsoft Visio™.
10 . A method for modeling a petroleum fraction comprising;
a) providing a database containing a compilation of listed molecular components and/or compound species of compounds together with their respective chemical and physical properties wherein each compound or compound species is tagged to allow it to be accessed by computer means; b) selecting appropriate compounds and compound species from the database to be included in a second database specific to the petroleum fraction to be modeled; b) providing average analytical properties of a hydrocarbon mixture; c) determining the composition of each pure or compound species in the mixture that maximizes the Shannon entropy of the specific mixture and satisfies the constraints imposed by the application of mixing rules and placing the result in the second database; e calculating properties of the hydrocarbon mixture that match the average analytical properties of the hydrocarbon mixture; and, f) displaying the results.
11 . The method of claim 10 wherein the mixture that maximizes the Shannon entropy is calculated by determining the composition (X i ) of each compound or compound species that maximizes the Shannon entropy of the mixture, S, by a model that satisfies the equation
max
x
{
S
=
-
∑
i
X
i
·
Ln
(
X
i
)
}
and satisfies the constraints imposed by the application of mixing rules by the equation
P
_
j
=
∑
j
X
i
·
P
i
,
j
and calculating of the properties of the mixture to match the average properties of the sample, P j;
12 . The method of claim 10 wherein the wherein the compound species are computed by a combination of group contribution and molecular connectivity methods.
13 . The method of claim 10 wherein the hydrocarbon mixture comprises hydrocarbons having carbon number of 1 to 40.
14 . The method of claim 10 wherein the method is integrated into a chemical process simulation computerized program.
15 . The method of claim 10 wherein the results, f), are displayed in a spreadsheet computer program.
16 . The method of claim 14 wherein the chemical process computerized program comprises Computer-Aided Process Engineering, CAPE-Open, process simulation modules.
17 . A method of representing the compounds in a hydrocarbon mixture by expanding the results of the calculated mixture of claim 10 by selecting all molecules in the first database represented by each compound species in the mixture and calculating the composition by multiplying the percentage of the compound species in the unexpanded mixture by the equilibrium mixture percentage of the individual compounds.Cited by (0)
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