CN104535859A - Method for testing temperature characteristic of carbon nanometer pipe - Google Patents
Method for testing temperature characteristic of carbon nanometer pipe Download PDFInfo
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- CN104535859A CN104535859A CN201410799533.0A CN201410799533A CN104535859A CN 104535859 A CN104535859 A CN 104535859A CN 201410799533 A CN201410799533 A CN 201410799533A CN 104535859 A CN104535859 A CN 104535859A
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Abstract
The invention relates to a method for testing a temperature characteristic of a carbon nanometer pipe. The method combines quantum mechanics and molecular dynamics and utilizes the theories like the density functional theory, the electrical conductivity of the carbon nanometer pipe at different temperatures is tested from the molecule level to the atom level, and therefore the temperature characteristic of the carbon nanometer pipe is obtained. From the view of quantum mechanics, the method of molecular dynamics is combined, the actual conditions of the structures of molecules in different environments are simulated through the molecular dynamics firstly, time and labor are saved, then the temperature conductivity of the molecules are calculated through the quantum mechanics, the test result can be obtained rapidly and accurately, and the method is simple and effective.
Description
Technical field
The present invention relates to carbon nano-tube, particularly relate to a kind of method of testing carbon nano-tube temperature characterisitic.
Background technology
Carbon nano-tube is a kind of novel nanometer materials, because it has much excellent character, as: superpower mechanical property, good electric conductivity, good electromagnetic performance, good optical property and good absorption, catalytic performance, it is widely used in chemistry, biology, the fields such as agricultural and aviation.Have good temperature characterisitic with the modified carbon nano-tube of hydroxyl modified, this characteristic can be applied to multiple occasion, as temperature sensor etc.But for nano level carbon nano-tube, its temperature characterisitic of experiment test is still very difficult.In experiment, the temperature characterisitic of general test carbon nano-tube is all carry out at the temperature of setting, is obtained the Temperatures Conductive characteristic of carbon nano-tube by voltage-current curve.Experimental facilities all can have certain error at test process etc., affects its accuracy.On the other hand, the temperature characterisitic of carbon nano-tube also can be tested by theory calculate, but also most important to the accuracy of test result to the selection of the conditions such as computing method, the field of force and calculation procedure.So, explore a kind of energy method that is quick, accurately test carbon nano-tube temperature characterisitic and become particularly important and there is realistic meaning.
Summary of the invention
In order to overcome the deficiencies in the prior art, solving the problem of carbon nano-tube temperature property test difficulty, the invention provides a kind of method of testing carbon nano-tube temperature characterisitic.The method combines quantum mechanics and molecular dynamics, utilizes Density functional scheduling theory, goes the electric conductivity of test carbon nano-tube under condition of different temperatures, thus obtain its temperature characterisitic from molecule aspect and then to atomic scale.
The technical scheme realizing the object of the invention comprises the steps:
1) structural parameters of carbon nano-tube are determined;
2) Materials Studio software is utilized to carry out modeling to carbon nano-tube;
3) the Forcite module in Materials Studio software is utilized to carry out geometry optimization to carbon nano-tube;
4) the Forcite module in Materials Studio software is utilized to carry out Molecular Dynamics Calculation to carbon nano-tube, the change of carbon nano-tube under calculating different temperatures;
5) utilize the CASTEP module in Materials Studio software to carry out Quantum mechanical calculation to carbon nano-tube, calculate its band structure;
6) record the band gap of carbon nano-tube under different temperatures, then draw temperature-band gap diagram;
7) according to drawn temperature-band gap diagram, the funtcional relationship of analysis for carbon nanotubes temperature and band gap, thus the test completing carbon nano-tube temperature characterisitic.
The parameter of described step 1) comprises chirality and diameter, the length of carbon nano-tube.
The present invention is when step 3) carries out geometry optimization, and Algorithm selects Smart, Optimize cell not choose, and the field of force selects COMPASS, Electrostatic and van der Waals all to choose Ewald.
In step 4), system chooses NPT.
In step 5), task chooses Energy, and exchange correlation can choose GGA/PBE, chooses Metal, blocks and can be set to 340 eV,
kpoint is set to 1 × 1 × 5, and character is chosen and can be with and the density of states.
The present invention chooses temperature range 273K ~ 373K as temperature variable.
Further, in order to ensure the accuracy of result, the present invention be also included in step 3) before checking system whether reach balance.
Certificate parameter comprises system temperature, system density and system MSD, to take the logarithm value to MSD, when its logarithm value and the time linear, the system that is judged to reaches balance.Wherein MSD and system mean square displacement.
The invention has the advantages that: from quantum-mechanical angle, the dynamic (dynamical) method of binding molecule, first carried out the truth of model molecule structure under various circumstances by molecular mechanics, time saving and energy saving; And then using its Temperatures Conductive character of Quantum mechanical calculation, result is accurate; Thus test the temperature characterisitic of carbon nano-tube rapidly and accurately, method is simply effective.
Accompanying drawing explanation
The process flow diagram of Fig. 1 the inventive method;
With the modified carbon nano-tube model schematic of 2 functional groups in Fig. 2 the present invention;
With the modified carbon nano-tube model schematic of 10 functional groups in Fig. 3 the present invention;
With the modified carbon nano-tube geometry optimization structural representation of 2 functional groups in Fig. 4 the present invention;
With the modified carbon nano-tube geometry optimization structural representation of 10 functional groups in Fig. 5 the present invention;
System temperature schematic diagram in Fig. 6 the present invention;
System density schematic diagram in Fig. 7 the present invention;
System MSD schematic diagram in Fig. 8 the present invention;
With the band structure schematic diagram of the modified carbon nano-tube of 2 functional groups in Fig. 9 the present invention;
With the band structure schematic diagram of the modified carbon nano-tube of 10 functional groups in Figure 10 the present invention;
With the relation schematic diagram between the modified carbon nano-tube band gap of 2 functional groups and temperature in Figure 11 the present invention;
With the relation schematic diagram between the modified carbon nano-tube band gap of 10 functional groups and temperature in Figure 12 the present invention.
Embodiment
Further the present invention is elaborated below in conjunction with drawings and Examples.
The present invention tests the method flow of carbon nano-tube temperature characterisitic as shown in Figure 1, and specific implementation process is as follows:
1) this implementation process chooses chirality is (9,9) Single Walled Carbon Nanotube is example, in order to modify with hydroxy functional group (9 can be verified better, 9) temperature characterisitic of modified carbon nano-tube, the modified carbon nano-tube that have chosen 2 functional groups and 10 modified with functional group in the present invention program is tested.Fig. 2 and Fig. 3 is respectively with 2 functional groups and 10 functional group (9,9) modified carbon nano-tubes, the schematic diagram of the model utilizing Materials Studio software to set up.
2) in order to ensure the accuracy of result, the present invention first demonstrates system and whether reaches balance.As Fig. 6, Fig. 7, Fig. 8 are respectively system temperature, system density and system MSD, to take the logarithm value to MSD, can see that its logarithm value is substantially linear, known system reaches balance.
3) utilize the Forcite module of Materials Studio, first carry out configuration geometry optimization, Algorithm selects Smart, Optimize cell not choose, and the field of force selects COMPASS, Electrostatic and van der Waals all to choose Ewald.Fig. 4, Fig. 5 are respectively the modified carbon nano-tube of 2 functional groups after geometry optimization and 10 functional groups.
4) utilize the Forcite module of Materials Studio to carry out the computing of molecular dynamics after, system chooses NPT, calculates the change of modified carbon nano-tube under different temperatures respectively.
5) the CASTEP module of Materials Studio is utilized to carry out band-structure calculations to the modified carbon nano-tube after optimised.Task chooses Energy, and exchange correlation can choose GGA/PBE, chooses Metal.Block and can be set to 340 eV,
kpoint is set to 1 × 1 × 5, and character is chosen and can be with and the density of states.Fig. 9, Figure 10 are respectively the band structure figure with 2 functional groups and the modified carbon nano-tube with 10 functional groups.
6) record the band gap of carbon nano-tube under different temperatures, analyze the band structure figure of modified carbon nano-tube, draw its temperature-band gap diagram.As Figure 11, Figure 12 are respectively the temperature-band gap diagram of band 2 functional groups and 10 functional groups, transverse axis represents temperature (K), and the longitudinal axis represents band gap (eV).Band gap can show the electric conductivity of material to a certain extent, and band gap is larger, and electric conductivity is poorer; Vice versa, and when band gap is 0, material is conductor.
Have chosen in the present invention program with 2 and 10 functional groups modified carbon nano-tube as a comparison, being the temperature characterisitic in order to verify modified carbon nano-tube, increasing its confidence level.In addition generally speaking, the working temperature of most devices is all 273K-373K, so the present invention program selects this temperature range as temperature variable.
7) analyze: from Figure 11 and Figure 12, the modified carbon nano-tube band gap with 2 and 10 functional groups all increases along with the increase of temperature, electric conductivity is deteriorated, and what present is negative temperature conductive characteristic.
Claims (8)
1. test the method for carbon nano-tube temperature characterisitic, comprise the steps:
Determine the structural parameters of carbon nano-tube;
Materials Studio software is utilized to carry out modeling to carbon nano-tube;
The Forcite module in Materials Studio software is utilized to carry out geometry optimization to carbon nano-tube;
The Forcite module in Materials Studio software is utilized to carry out Molecular Dynamics Calculation to carbon nano-tube, the change of carbon nano-tube under calculating different temperatures;
Utilize the CASTEP module in Materials Studio software to carry out Quantum mechanical calculation to carbon nano-tube, calculate its band structure;
Under record different temperatures, the band gap of carbon nano-tube, then draws temperature-band gap diagram;
According to drawn temperature-band gap diagram, the funtcional relationship of analysis for carbon nanotubes temperature and band gap, thus the test completing carbon nano-tube temperature characterisitic.
2. method according to claim 1, is characterized in that: the parameter of step 1) comprises chirality and diameter, the length of carbon nano-tube.
3. method according to claim 1, is characterized in that: when step 3) carries out geometry optimization, and Algorithm selects Smart, Optimize cell not choose, and the field of force selects COMPASS, Electrostatic and van der Waals all to choose Ewald.
4. method according to claim 1, it is characterized in that: in step 4), system chooses NPT.
5. method according to claim 1, it is characterized in that: in step 5), task chooses Energy, and exchange correlation can choose GGA/PBE, chooses Metal, blocks and can be set to 340 eV,
kpoint is set to 1 × 1 × 5, and character is chosen and can be with and the density of states.
6. method according to claim 1, is characterized in that: choose temperature range 273K ~ 373K as temperature variable.
7. method according to claim 1, is characterized in that: before being also included in step 3), whether checking system reaches balance.
8. method according to claim 7, is characterized in that: certificate parameter comprises system temperature, system density and system MSD, to take the logarithm value to MSD, when its logarithm value and the time linear, the system that is judged to reaches balance.
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Cited By (2)
| Publication number | Priority date | Publication date | Assignee | Title |
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| CN106446583A (en) * | 2016-10-19 | 2017-02-22 | 南京工程学院 | Predicting method for high-pressure behavior of high-energy ionic salt |
| CN110501366A (en) * | 2019-08-30 | 2019-11-26 | 中南大学 | A kind of prediction technique of low-dimensional functional composite material temperature relevant equivalent electric property |
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| CN101694477A (en) * | 2009-10-16 | 2010-04-14 | 重庆大学 | Experimental device of gas-sensitive temperature property test of carbon nano tube sensor and method |
| CN103279645A (en) * | 2013-04-28 | 2013-09-04 | 暨南大学 | Carbon nano tube molecular dynamics simulation method based on GPU parallel computation |
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| CN101694477A (en) * | 2009-10-16 | 2010-04-14 | 重庆大学 | Experimental device of gas-sensitive temperature property test of carbon nano tube sensor and method |
| CN103279645A (en) * | 2013-04-28 | 2013-09-04 | 暨南大学 | Carbon nano tube molecular dynamics simulation method based on GPU parallel computation |
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| 金思宇: "碳纳米管能级的简单计算", 《吉林化工学院学报》 * |
| 陈海延: "碳纳米管和石墨烯诱导聚乙烯链取向的分子动力学模拟", 《中国优秀硕士学位论文全文数据库 工程科技I辑》 * |
Cited By (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN106446583A (en) * | 2016-10-19 | 2017-02-22 | 南京工程学院 | Predicting method for high-pressure behavior of high-energy ionic salt |
| CN106446583B (en) * | 2016-10-19 | 2019-03-05 | 南京工程学院 | A kind of prediction technique of energetic ion salt high pressure behavior |
| CN110501366A (en) * | 2019-08-30 | 2019-11-26 | 中南大学 | A kind of prediction technique of low-dimensional functional composite material temperature relevant equivalent electric property |
| CN110501366B (en) * | 2019-08-30 | 2021-07-27 | 中南大学 | Method for predicting temperature-related equivalent electrical property of low-dimensional functional composite material |
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