CN104865325B - A kind of alternative fuel chemical reaction mechanism construction method similar based on molecular structure - Google Patents
A kind of alternative fuel chemical reaction mechanism construction method similar based on molecular structure Download PDFInfo
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- CN104865325B CN104865325B CN201510299132.3A CN201510299132A CN104865325B CN 104865325 B CN104865325 B CN 104865325B CN 201510299132 A CN201510299132 A CN 201510299132A CN 104865325 B CN104865325 B CN 104865325B
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Abstract
It is an object of the invention to propose that a kind of various complex fuels can general, theoretical property be stronger, precision is higher, more simple alternative fuel chemical reaction mechanism construction method, to be laid the foundation for the combustion simulation of complex fuels.Therefore, the present invention makes the molecular structure of alternative fuel close with desired fuel using the method for matching functional group, to obtain the alternative fuel mechanism of the reflection detailed combustion characteristics of real goal fuel.
Description
2nd, affiliated technical field：
The present invention relates to a kind of chemistry of fuel reaction mechanism construction method, belong to fuel combustion analogue technique application field.
3rd, background technology：
With the development of computer technology, by means of the combination of computer simulation technique and experimental technique, it can make burned
Journey research is further goed deep into, so as to open up new technological approaches.Numerical simulation method preferably full forecast can fire
The performance of material, instead of part combustion test, carries out various operating mode combustion research, design under conditions of not limited by space-time
With exploitation new combustion equipment, the performance to old combustion apparatus is optimized, and can also reduce experimental expenses, when shortening experiment
Between, substantial amounts of manpower and materials are saved, with very strong vitality and superiority.And chemical reaction mechanism is combustion simulation technology
Basis, therefore how to build key of the chemical reaction mechanism as combustion process research of fuel.
Alternative fuel technology：Because the composition of true fuel is excessively complicated, it is considered to which fuel all components build fuel
Chemical reaction mechanism is hardly possible to be realized, it is the method using alternative fuel to solve a kind of effective method of this problem, i.e.,
Choose based on a small number of one or several kinds of burnings Components Fuel to build the chemical reaction mechanism of true fuel, so that mould
Draw up the combustion characteristics of natural fuel.
Present existing alternative fuel mechanism construction method is primarily present following deficiency：
1st, the selection randomness of basic fuel is larger.Existing alternative fuel basic fuel selection principle is main according to fuel race
Classification, chooses fuel based on the fuel most represented, so needs stronger personal experience.
When the 2nd, determining the ratio of basic fuel, the parameter for matching some Macroscopic phenomenological methods, such as Cetane number, carbon are used
Cigarette value, octane number etc..These parameters need specialty and expensive experimental facilities measurement, and the ratio of the basic fuel determined
Precision is not high, prevents alternative fuel from reflecting the ignition quality of true fuel well.
3rd, versatility is poor.Different natural fuels have oneself it is distinctive determine underlying scale method, each fuel it
Between method difference it is general, theoretical property is not strong, and which limit the development of alternative fuel.
4th, the content of the invention
It is an object of the invention to propose that a kind of various complex fuels can general, theoretical property be stronger, precision is higher,
More simple alternative fuel chemical reaction mechanism construction method, to be laid the foundation for the combustion simulation of complex fuels.
The premise that alternative fuel mechanism is used to analyze the analysis of natural fuel reaction stream is that it is special with true fuel combustion oxidation
The uniformity of property.And molecular structure is to influence this quality factor of chemical reaction characteristic, directly determine based on chemical reaction
Combustion characteristics.Therefore, the present invention makes the molecular structure and desired fuel phase of alternative fuel using the method for matching functional group
Closely, with obtain reflection the detailed combustion characteristics of real goal fuel alternative fuel mechanism.Build the side for substituting combustion reaction mechanisms
Method is summarized as follows：
1st, the molecular structure composition of analysis true fuel, determines the division of functional group：
The molecular structural components composition of true fuel is analyzed using Gas chromatographyMass spectrometry (GC-MS), then
Molecular structure functional group is defined according to true fuel molecular structure.Determining the main principle of functional group is：Ensureing true
On the premise of all molecular structures of real fuel can split into defined functional group, the functional group of definition is made as far as possible
Group's number is minimum.
2nd, basic fuel is chosen：
Choosing the core foundation of basic fuel is：Can for alternative fuel mixture provide sufficiently with true fuel identical
Functional group.Secondly, the composition of the hydrocarbon system of true fuel and the length of strand are considered, so as to choose what is be adapted therewith
Basic fuel.
3rd, the ratio of basic fuel is determined：
Using the number of every kind of functional group as matching target, the functional group of alternative fuel and true fuel is matched somebody with somebody
Than choosing the minimum scheme of total matching error as the scheme of the ratio composition of basic fuel in final alternative fuel.
In order to select optimum proportioning, the standard error of occurrence is defined as follows:
F in formulaiThe matches criteria error of functional group, FGNi,targIt is the functional group number of desired fuel, FGNi,calcIt is
The functional group number of alternative fuel mixture, FGNi,calcCalculating formula be：
N in formulajThe molar content of jth kind component, fgni,jIt is the functional group number of jth kind component.
The matching error of each type of functional group must is fulfilled for condition：
Fi≤εi
ε in formulaiFor the threshold value of relative error.
When meeting the condition in above formula, still there is the possibility solved more, in order to be able to select optimal proportioning, define one
Target optimal function S：
W in formulaiFor weight factor, the significance level of each functional group is characterized.Finally, the minimum proportioning of S function is chosen
The optimal proportion of alternative fuel the most.
Program is write, n is determined by enumerative techniquejSize, specific calculation process is shown in accompanying drawing.
4th, the reaction mechanism of alternative fuel is built：
Corresponding chemical reaction mechanism is chosen as foundation, respectively using selected basic fuel and then is coupled.Coupling
When mechanism, the mechanism of the basic fuel that selection percentage constituent content is maximum or molecular weight is maximum as kernel mechanism, when
When the mechanism of other basic fuels is with kernel contradition, retains kernel mechanism and remove other overlapping reactions.
The present invention is compared with prior art main difference is that prior art is by matching alternative fuel and true combustion
The combustion characteristics of material determines the composition and ratio of basic fuel；And the present invention is using matching alternative fuel and true fuel
Molecular structure and functional group determine the composition and ratio of basic fuel.Main advantage has compared with prior art：
1st, the microscopic nature of burning is deep into, theoretical foundation is more perfect.The essence of burning is chemical reaction, and molecular structure
Determine the physico-chemical property of fuel.Method using matching molecular structure and functional group can not only make of some existing methods
With object matching such as C/Hratio, molal weight etc., this method also ensures some new matching targets, such as chemical bond types, change
Learn bond energy, functional group number etc., so that the alternative fuel precision of structure is higher.
2nd, method is more simple, cost reduction.Most of complex fuels molecular structural components can be obtained by Literature Consult
Arrive, other large-scale experiment equipment are not needed in mechanism building process, so that building alternative fuel mechanism becomes simple, drops
Low cost.
3rd, versatility and autgmentability are more preferable.Present invention can apply to as gasoline, diesel oil, aviation kerosine, biodiesel, coal
During the alternative fuel mechanism of the complex fuels such as artificial oil is built, with good versatility.Due to that will be fired unlike prior art
Characteristic is burnt as matching target, but matches molecular structure and functional group, so that the present invention adapts to wider array of burning
Property, autgmentability is more preferable.
5th, illustrate：
Fig. 1 alternative fuel ratio-dependent processes
6th, embodiment
The method for building replacement combustion reaction mechanisms is summarized as follows：
1st, the molecular structure composition of analysis true fuel, determines the division of functional group：
The molecular structural components composition of true fuel is analyzed using Gas chromatographyMass spectrometry (GC-MS), then
Molecular structure functional group is defined according to true fuel molecular structure.Determining the main principle of functional group is：Ensureing true
On the premise of all molecular structures of real fuel can split into defined functional group, the functional group of definition is made as far as possible
Group's number is minimum.The functional group of leading candidate has：CH3,CH2, CH, C, C=C phenyl ring etc..
2nd, basic fuel is chosen：
Choosing the core foundation of basic fuel is：Can for alternative fuel mixture provide sufficiently with true fuel identical
Functional group.Secondly, the composition of the hydrocarbon system of true fuel and the length of strand are considered, so as to choose what is be adapted therewith
Basic fuel.
5th, the ratio of basic fuel is determined：
Using the number of every kind of functional group as matching target, the functional group of alternative fuel and true fuel is matched somebody with somebody
Than choosing the minimum scheme of total matching error as the scheme of the ratio composition of basic fuel in final alternative fuel.
In order to select optimum proportioning, the standard error of occurrence is defined as follows:
F in formulaiThe matches criteria error of functional group, FGNi,targIt is the functional group number of desired fuel, FGNi,calcIt is
The functional group number of alternative fuel mixture, FGNi,calcCalculating formula be：
N in formulajThe molar content of jth kind component, fgni,jIt is the functional group number of jth kind component.
The matching error of each type of functional group must is fulfilled for condition：
Fi≤εi
ε in formulaiFor the threshold value of relative error.
When meeting the condition in above formula, still there is the possibility solved more, in order to be able to select optimal proportioning, define one
Target optimal function S：
W in formulaiFor weight factor, the significance level of each functional group is characterized.Finally, the minimum proportioning of S function is chosen
The optimal proportion of alternative fuel the most.
Claims (2)
1. a kind of alternative fuel chemical reaction mechanism construction method similar based on molecular structure, it is characterised in that using following step
Suddenly：
1st, the molecular structure composition of analysis true fuel, determines the division of functional group：
The molecular structural components composition of true fuel is analyzed using Gas chromatographyMass spectrometry (GC-MS), then basis
True fuel molecular structure defines molecular structure functional group；Determining the main principle of functional group is：Ensureing true combustion
On the premise of all molecular structures of material can split into defined functional group, the functional group of definition is made as far as possible
Number is minimum；Alternative functional group has：CH3, CH2, CH；
2nd, basic fuel is chosen：
Choosing the core foundation of basic fuel is：Can for alternative fuel mixture provide sufficiently with true fuel identical function
Group；Secondly, the composition of the hydrocarbon system of true fuel and the length of strand are considered, so as to choose basis adaptable therewith
Fuel；
3rd, the ratio of basic fuel is determined：
Using the number of every kind of functional group as matching target, the functional group of alternative fuel and true fuel is matched,
The minimum scheme of total matching error is chosen as the scheme of the ratio composition of basic fuel in final alternative fuel；
In order to select optimum proportioning, the standard error of occurrence is defined as follows：
F in formulaiThe matches criteria error of functional group, FGNI, targIt is the functional group number of desired fuel, FGNI, calcIt is to substitute combustion
Expect the functional group number of mixture, FGNI, calcCalculating formula be：
N in formulajThe molar content of jth kind component, fgnI, jIt is the functional group number of jth kind component；
The matching error of each type of functional group must is fulfilled for condition：
Fi≤εi
ε in formulaiFor the threshold value of relative error；When meeting the condition in above formula, still there is the possibility solved more, in order to be able to select most
Excellent proportioning, defines one
Individual target optimal function S：
W in formulaiFor weight factor, the significance level of each functional group is characterized；Finally, the minimum proportioning of S function is chosen to replace the most
The optimal proportion of Replacing fuel.
2. the alternative fuel chemical reaction mechanism construction method similar based on molecular structure according to claim 1, it is special
Levy and be to use following steps：
1st, the molecular structure composition of analysis true fuel, determines the division of functional group：
The molecular structural components composition of true fuel is analyzed using Gas chromatographyMass spectrometry (GC-MS), then basis
True fuel molecular structure defines molecular structure functional group；Alternative functional group has：CH3, CH2, CH；
2nd, basic fuel is chosen：Choosing the core foundation of basic fuel is：Can for alternative fuel mixture provide sufficiently with very
Real fuel identical functional group：Secondly, the composition of the hydrocarbon system of true fuel and the length of strand are considered, so as to choose
The basic fuel being adapted therewith；
3rd, the ratio of basic fuel is determined：Using the number of every kind of functional group as matching target, by alternative fuel and true combustion
The functional group of material is matched, and is chosen the minimum scheme of total matching error and is used as basic fuel in final alternative fuel
The scheme of ratio composition；
In order to select optimum proportioning, the standard error of occurrence is defined as follows：
F in formulaiThe matches criteria error FGN of functional groupI, targIt is the functional group number of desired fuel, FGNI, calcIt is to substitute combustion
Expect the functional group number of mixture, FGNI, calcCalculating formula be：
N in formulajThe molar content of jth kind component, fgnI, jIt is the functional group number of jth kind component；
The matching error of each type of functional group must is fulfilled for condition：
Fi≤εi
ε in formulaiFor the threshold value of relative error；When meeting the condition in above formula, still there is the possibility solved more, in order to be able to select most
Excellent proportioning, defines one
Individual target optimal function S：
W in formulaiFor weight factor, the significance level of each functional group is characterized；Finally, the minimum proportioning of S function is chosen to replace the most
The optimal proportion of Replacing fuel.
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