CN107918720A - The method of the separated force field parameter of pentane/isopentane in quantitative analysis molecular sieve - Google Patents
The method of the separated force field parameter of pentane/isopentane in quantitative analysis molecular sieve Download PDFInfo
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Abstract
The present invention relates to the method for the separated force field parameter of pentane/isopentane in quantitative analysis molecular sieve, include the following steps：Using united stom model construction pentane and isopentane model；MFI molecular sieves are recalled, establish 2 × 2 × 2 super born of the same parents, carry out the optimization of structure and structure cell, the field of force of debugging is selected in the field of force；Corresponding adjustment R0And D0, the parameter after adjustment is used in Monte Carlo simulation, untill analogue data meets experimental data；Monte Carlo simulation calculating is carried out using Sorption, force field parameter is determined by contrasting one-component adsorption isotherm and heat of adsorption analogue data and experimental data；The parameter debugged is applied to the research of two-component competitive Adsorption.The present invention is based on MS softwares, and for structure for the new field of force of this specific system adsorbing separation of pentane/isopentane, result of calculation is accurate, has universal directive significance for adsorbing separation behavior of the alkane in molecular sieve.
Description
Technical field
The present invention relates to the separation technology field of pentane/isopentane in porous material molecular sieve, and in particular to Yi Zhongding
The method for measuring the force field parameter of pentane/isopentane adsorbing separation in analyzing molecules sieve.
Background technology
Catalytic cracking is that heavy inferior crude oil is cracked into the important process of transport fuel.At present 80% in Chinese market
Gasoline source in catalytic cracking technology.But with the development of petrochemical industry, environmental regulation requirement is increasingly stringent, simultaneously for light
The quality requirement of matter oil product also steps up.Therefore, linear paraffin is tautomerized to the demand day of branched paraffin in oil refining industry
Benefit increase.
In isomerization process, an important process is that the linear paraffin and branched alkane of isomery will not occur in reactor
Hydrocarbon is separated.The large percentage of C5 in gasoline component, therefore by the separated important probe molecule of pentane selected as.Molecular sieve is
Positive isoparaffin efficiently separates material, in test extensive use.Molecule simulation method is accompanied by computer technology
Development and a kind of research method of the parallel new material property of rapidly growing and experimental method, have stronger foresight and height
Effect property.Monte-Carlo Simulation Method is subject to by catching the geometry quantity and geometric properties of thing movement using mathematical method
Simulation, that is, carry out a kind of digital simulation experiment.It is based on a probabilistic model, according to the discribed mistake of this model
Journey, by simulated experiment as a result, being used as the approximate solution of problem.
In recent years, Monte Carlo molecular mechanics simulation has been widely used in the industries such as the adsorbing separation of material, in advance
Measure and monitor the growth of standing timber the separating property of material, design, synthesis and the application of guiding material, are that new material is prepared and improved preferred kit.
Materials Studio (MS) software of Accelrys companies of U.S. exploitation is unique one in current global range
Money is capable of providing molecular model, design of material and Chemoinformatics and bioinformatics total solution and related service
Software.MS is the material simulation software of new generation that Accelrys companies develop for materialogy research, it can help to solve
A series of major issues in current chemistry, material industry.So such software has certain universality.The U.S.
The MS softwares of Accelrys companies exploitation can be used for the research of separation system.Therefore pentane, isoamyl alkane can be carried out with MS softwares
Adsorbing separation research.Adsorbing separation analog result is had a great influence by software force field parameter.It is derived from Sorption modules and passes through
The LJ parameters in the pervasive field of force of allusion quotation can not be fitted the experimental data of pentane and isopentane absorption, this certainly will have impact on the standard of experiment
True property, and if cannot get the force field parameter of accurate pentane and isopentane, this error can exist always, for other sections
Grind work and also bring along no small influence.
The content of the invention
In view of the above deficiencies, it is an object of the invention to provide pentane/isoamyl in a kind of quantitative analysis molecular sieve
The method of the separated force field parameter of alkane, can overcome the shortcomings of the existing pervasive field of force, there is provided one kind can be accurate by the method
The force field parameter of the positive isoparaffin adsorbing separation behavior of model molecule sieve nest system, improves the accuracy of calculating, is dividing for alkane
Adsorbing separation behavior in son sieve has universal directive significance.
To achieve the above object, technical program of the present invention lies in：A kind of quantitative analysis molecular sieve hits exactly pentane/isoamyl
The method of the separated force field parameter of alkane, includes the following steps：
(1) adsorbate model is built
For the adsorbing separation system of pentane and isopentane, using Material Studio softwares in calculating simulation
During, using united stom model construction pentane and isopentane model；
(2) definite and cluster models the structure of force field parameter, optimization
MFI molecular sieves are recalled from Materials Studio software configurations storehouse, 2 × 2 × 2 super born of the same parents is established and is counted
Calculate, the optimization of structure and structure cell is carried out using the Forcite in Materials Studio softwares, the power of debugging is selected in the field of force
；Based on the TraPPE field of forces, R is accordingly adjusted0And D0, the parameter after adjustment is used in Monte Carlo simulation, simulation absorption
Thermoisopleth, heat of adsorption etc. are compareed with experimental data, if difference is larger, re-start adjustment；Until analogue data meets
Untill experimental data；
(3) Monte Carlo simulation
Monte Carlo simulation calculating is carried out in Sorption modules in Materials Studio softwares, is used
Peng-Robinson equations carry out the conversion of pressure and fugacity, fixed temperature 303K, pressure 0.001-100kPa, meter
The iterations for calculating simulation is 1.0 × 106, truncation radius selectionThe field of force of debugging is selected in the field of force, during adsorbate electric charge is
Property；
(4) property analysis
Monte Carlo simulation is carried out using Sorption, by contrasting one-component adsorption isotherm and heat of adsorption analogue data
Force field parameter is determined with experimental data；The parameter debugged is applied to the research of two-component competitive Adsorption, and combines density point
Influence of the layout analysis molecular sieve pore passage structure for absorption.
Preferably：The characterization method for pentane and isopentane one-component and two-component adsorption isotherm,
Heat of adsorption and density profile.
Preferably：Obtained molecular sieve pentane/separated force field parameter of isopentane is as follows：
The beneficial effects of the present invention are：MS software of the present invention based on the exploitation of Accelrys companies of the U.S., passes through
Forcite modules are used for the optimization of molecular sieve periodic structure and Sorption modules carry out GCMC simulations, so as to fixed
Amount obtain just, isoparaffin molecule in the separated force field parameter of molecular sieve system, obtain structure be directed to pentane in molecular sieve/
The new field of force of this specific system adsorbing separation of isopentane, result of calculation is accurate, for adsorbing separation of the alkane in molecular sieve
Behavior has universal directive significance.
Brief description of the drawings
Fig. 1 is the detailed step figure of the separated force field parameter of pentane/isopentane in quantitative analysis molecular sieve of the present invention；
Fig. 2 is MFI molecular sieves and adsorbate (pentane, isopentane) structure chart；Wherein, (a) is periodic molecular sieve knot
Composition, (b) are pentane and isopentane rock-steady structure figure；
Fig. 3 is pentane and isopentane one-component adsorption isotherm under 303K；
Fig. 4 is pentane and isopentane two-component competitive Adsorption thermoisopleth under 303K；
Fig. 5 be pentane with isopentane two-component the competitive Adsorption density profile under 303K difference pressure.
Embodiment
Below in conjunction with specific embodiment, the present invention will be further described.
The method of the separated force field parameter of pentane/isopentane in quantitative analysis molecular sieve, as shown in Figure 1, including as follows
Step：
(1) adsorbate model is built
For the adsorbing separation system of pentane and isopentane, using Material Studio softwares in calculating simulation
During, using united stom model construction pentane and isopentane model.United stom model, that is, CH3(sp3)、CH2(sp3)
With CH (sp3) center as single action site, so as to avoid considering the influence of C and the Interaction Force of H atom,
So that it is accurately calculated conveniently.
(2) definite and cluster models the structure of force field parameter, optimization
MFI molecular sieves are recalled from Materials Studio software configurations storehouse, establish 2 × 2 × 2 super born of the same parents (referring to figure
2) calculated (what is directly recalled in software database is unit cell, but the data accuracy for generally calculating unit cell is relatively low,
So directly making unit cell into super born of the same parents in simulation, completed using the supercell in MS), using in MS8.0 softwares
Forcite carries out the optimization of structure and structure cell, and the field of force of debugging is selected in the field of force；Based on the TraPPE field of forces, R is accordingly adjusted0
And D0, the parameter after adjustment is used in Monte Carlo simulation, simulation adsorption isotherm, heat of adsorption etc. and experimental data carry out pair
According to if difference is larger, re-starting adjustment；Untill analogue data meets experimental data.
Lennard-Jones (LJ) potential functions and Coulomb force are to be used to calculate adsorbate and adsorbent in Monte Carlo simulation
Between the important parameter that interacts；Pentane and isopentane suction can not be accurately fitted by being derived from the LJ parameters in the classical universal field of force
Attached experimental data, therefore related adjustment has been done on force field parameter.
Parameter R0The main corner position for influencing adsorption isotherm, parameter D0Slope and maximum after main influence flex point
Adsorbance, therefore based on the TraPPE field of forces, accordingly adjust R0And D0.Parameter after adjustment is used in GCMC simulations, simulation
Adsorption isotherm, heat of adsorption etc. are compareed with experimental data, if difference is larger, re-start adjustment；Until analogue data
Untill meeting experimental data.Surpass born of the same parents' structure for the MFI of structure, structure and structure cell are carried out using the Forcite in MS8.0 softwares
Optimization to verify the correctness of force field parameter.
(3) Monte Carlo simulation
Monte Carlo simulation calculating is carried out in Sorption modules in MS8.0 softwares, using Peng-Robinson
Equation carries out the conversion of pressure and fugacity, fixed temperature 303K, pressure 0.001-100kPa, the iteration of calculating simulation
Number is 1.0 × 106, truncation radius selectionThe field of force of debugging is selected in the field of force, and adsorbate electric charge is neutrality.
Monte Carlo principle is：It is the probability that certain event occurs when the problem of required solution, or some random change
During the desired value of amount, they can obtain the frequency that this event occurs by the method for certain " experiment ", or this is random
The average value of parameter, and the solution of problem is used as by the use of them.Here it is the basic thought of Monte Carlo method.Monte Carlo method is led to
The geometry quantity and geometric properties for catching thing movement are crossed, is simulated using mathematical method, that is, carries out a kind of digital simulation
Experiment.It is based on a probabilistic model, according to the discribed process of this model, by simulated experiment as a result, making
For the approximate solution of problem.Monte Carlo can be solved a problem and be attributed to three key steps：Construction or description probabilistic process；Realize from
Known probability distribution sampling；Establish various estimators.
On truncation radius determine, in method for cutting, electrostatic interaction with the increase of distance between particle and
Reduce, its rate of decay is very slow, belongs to long range interaction power.And Van der Waals interaction power subtracts with apart from rapid development
Weak, truncation radius is less than the 1/2 of selected unit cell dimension in general, therefore selects
(4) property analysis
Monte Carlo simulation is carried out using Sorption, by contrasting one-component adsorption isotherm and heat of adsorption analogue data
Force field parameter is determined with experimental data；The parameter debugged is applied to the research of two-component competitive Adsorption, and combines density point
Influence of the layout analysis molecular sieve pore passage structure for absorption.
Wherein, characterization method of the invention is one-component and adsorption isotherm, the suction of two-component of pentane and isopentane
Attached heat and density profile.
The one-component thermoisopleth and heat of adsorption of pentane and isopentane is calculated.One-component adsorption isotherm such as Fig. 3 institutes
Show, as can be seen from the figure the analogue value and experimental data are of slight difference, and variation tendency is identical, this shows that this field of force is joined
Several debugging is rational.If the analogue value and experiment value difference are larger, then need to re-start the adjustment of force field parameter, again
Simulate the one-component absorption situation of pentane and isopentane.Thus the pentane heat of adsorption Qst that force field parameter obtains is 64.4kJ/
Mol, it is consistent with test bit 62kJ/mol, it can accurately reflect the interaction of adsorbate and molecular sieve.Compare calibration
The heat of adsorption of pentane and isopentane in molecular sieve, heat of adsorption of the pentane in molecular sieve are greater than isopentane, corresponding single group
The saturated extent of adsorption of pentane is greater than isopentane in part adsorption isotherm.Understand：Heat of adsorption between molecular sieve and adsorbate
It is bigger, more easily adsorbed, saturated extent of adsorption is bigger.
After determining force field parameter, the simulation of bi-component competitive Adsorption is carried out, as shown in Figure 4.Pentane is in molecular sieve
Adsorbance increase with the increase of pressure, isopentane reduces afterwards as pressure first increases.I.e. with the increase molecule of pressure
The separative efficiency of sieve improves.This adsorption isotherm is explained with reference to adsorption density distribution map in competitive Adsorption, is intuitively ground
Study carefully influence of the molecular sieve pore passage structure to adsorbing separation effect；(1) is pentane in Fig. 5, and (2) are isopentane.It can be found that point
Effect of the duct shape selectivity of son sieve for pentane and isopentane is more obvious.Since the diameter in straight hole road is smaller, isopentane
It cannot be introduced into, therefore in the range of pressure investigation, isopentane exists only in the sinusoidal duct in MFI molecular sieves and intersects duct
In, and pentane then can reside in the straight hole road in MFI, sinusoidal duct and intersect in duct.With the increase of pressure, due to
Dimensional effect, pentane, which gradually occupies, intersects duct, and isopentane is progressively discharged molecular sieve pore passage.This is also that pentane is competing
The reason for being better than isopentane in absorption.
The separated force field parameter of pentane/isopentane such as table 1 in the molecular sieve obtained by this method.
Table 1 is suitable for molecular sieve pentane/isopentane adsorbing separation analysis force field parameter
The above, is only the first example of the present invention.Limitation in any form is not done to the present invention；It is all to be familiar with sheet
Technical professional can implement the present invention according to force field parameter；But those skilled in the art are not departing from this hair
In the range of bright technical solution, it can modify or debug on the basis of the present invention, be the equivalent embodiment of the present invention.
Claims (3)
1. the method for the separated force field parameter of pentane/isopentane in quantitative analysis molecular sieve, it is characterised in that：Including following step
Suddenly：
(1) adsorbate model is built
For the adsorbing separation system of pentane and isopentane, using Material Studio softwares calculating simulation process
In, using united stom model construction pentane and isopentane model；
(2) definite and cluster models the structure of force field parameter, optimization
MFI molecular sieves are recalled from Materials Studio software configurations storehouse, 2 × 2 × 2 super born of the same parents is established and is calculated, profit
The optimization of structure and structure cell is carried out with the Forcite modules in Materials Studio softwares, the field of force of debugging is selected in the field of force；
Based on the TraPPE field of forces, R is accordingly adjusted0And D0, the parameter after adjustment is used in Monte Carlo simulation, simulation absorption etc.
Warm line, heat of adsorption etc. are compareed with experimental data, if difference is larger, re-start adjustment；Until analogue data meets reality
Untill testing data；
(3) Monte Carlo simulation
Monte Carlo simulation calculating is carried out in Sorption modules in Materials Studio softwares, using Peng-
Robinson equations carry out the conversion of pressure and fugacity, fixed temperature 303K, pressure 0.001-100kPa, calculating simulation
Iterations be 1.0 × 106, truncation radius selectionThe field of force of debugging is selected in the field of force, and adsorbate electric charge is neutrality；
(4) property analysis
Monte Carlo simulation is carried out using Sorption modules, by contrasting one-component adsorption isotherm and heat of adsorption analogue data
Force field parameter is determined with experimental data；The parameter debugged is applied to the research of two-component competitive Adsorption, and combines density point
Influence of the layout analysis molecular sieve pore passage structure for absorption.
2. the method for the separated force field parameter of pentane/isopentane in quantitative analysis molecular sieve according to claim 1, its
It is characterized in that：The characterization method is the one-component and the adsorption isotherm of two-component of pentane and isopentane, heat of adsorption and
Density profile.
3. the method for the separated force field parameter of pentane/isopentane in quantitative analysis molecular sieve according to claim 1, its
It is characterized in that：The separated force field parameter of pentane/isopentane is as follows in obtained molecular sieve：
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