CN101504679A - Computer-aided design system for energy-containing compound - Google Patents
Computer-aided design system for energy-containing compound Download PDFInfo
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Abstract
The invention discloses a system for computer-aided design of energetic compound molecules. The system is used for aided design and development of a novel energetic compound molecular structure and forecasting the detonation property of the novel energetic compound molecular structure. The system at least comprises a user input module, a file input/output module, a molecular structure conversion module, a display module, a detonation parameter predicting module and a molecular combination library generating module, wherein the user input module is used for drawing a molecular planar structure; the file input/output module can read, correct and store known file formats; the molecular structure conversion module can convert the molecular planar structure drawn by a user into a three-dimensional structure; the display module can display an opened molecular structure file or the molecular structure drawn by the user; the detonation parameter predicting module can predict the detonation parameter according to the molecular properties; and the molecular combination library generating module utilizes a combinatorial chemistry principle to generate an energetic compound molecular combination library.
Description
Technical field
The present invention relates to the computer aided design system of a kind of computer aided design system, particularly a kind of energy-containing compound, this system can be according to energetic material research staff's demand, the energy-containing compound that Aided Design is novel, and predict its detonation property.
Background technology
Since 19th-century, thousands of kinds of energy-containing compounds have been developed in countries in the world, but estimate means owing to lack necessary performance before synthetic, what cause that the energy-containing compound that synthesizes has is abandoned development because of performance is not good, what have can't use because of poor stability, and the energy-containing compound that really is used to weaponry is few; On the other hand, at present, the synthetic designer of also main dependence that designs and develops of the novel energy-containing compound of China relies on rich experience to synthesize, and lacks the powerful support function of computer-aided design (CAD), synthetic time-consuming, the effort of energy-containing compound have certain blindness.Above factor has determined current energy-containing compound to design and develop the shortage novelty, also is difficult to satisfy the demand of present weapons and ammunitions to novel energy-containing compound.
Along with the application of computer technology with popularize, how the design of energy-containing compound being added the synthetic mode of experience by present human brain is converted into by powerful computing machine and realizes, and develop the design that a kind of computer aided design system is used to instruct energy-containing compound, to make things convenient for the scientific research personnel to use, become one of important subject that needs to be resolved hurrily.
Summary of the invention
Defective or deficiency at above-mentioned prior art existence, the objective of the invention is to, a kind of computer aided design system of energy-containing compound is provided, this system can generate up to ten thousand kinds of novel energy-containing compounds, can allow the energy-containing compound research staff design the compound molecule that filters out excellent performance the up to ten thousand kinds of novel energy-containing compounds from energy-containing compound molecular combinations storehouse, and before synthesizing it, utilize the detonation parameter prediction module of system that its detonation property is predicted, thereby avoid blindly synthetic noval chemical compound, and provide some theoretical foundations the design of novel energy-containing compound.
In order to realize above-mentioned task, the present invention takes following technical solution:
A kind of computer aided design system of energy-containing compound, utilize computing machine that the molecular structure of energy-containing compound is designed and the energy-containing compound molecule performance predicted to develop new energy-containing compound, it is characterized in that, this system comprises at least:
User's load module is used for the user draws the energy-containing compound molecule by mouse two-dimension plane structure;
The file input/output module is used for the file of the energy-containing compound molecular structure imported is read, revises and stores;
The molecular structure modular converter is used for converting the two-dimension plane structure of energy-containing compound molecule to space three-dimensional structure;
Display module is used to show the energy-containing compound molecular structure that the energy-containing compound molecular structure files opened or user draw;
The detonation parameter prediction module is used for coming according to the character of energy-containing compound molecular structure the detonation parameter of predictive molecule structure; And
Molecular combinations storehouse generation module is used to utilize the combinatorial chemistry principle to generate energy-containing compound molecular combinations storehouse, for the detonation parameter prediction module provides molecular structure information;
User's load module is connected with the molecular structure modular converter respectively with the file input/output module, and the molecular structure modular converter is connected with the detonation parameter prediction module by the display module that connects; Also be connected with molecular combinations storehouse generation module on the detonation parameter prediction module.
The computer aided design system of energy-containing compound of the present invention, can offer the comprehensive system of user's one cover and start anew to design the energy-containing compound molecule, the user both can select the corresponding structure analysis from energy-containing compound molecular combinations storehouse, can draw out corresponding energy-containing compound molecular structure as required again.Have good dirigibility, expandability, can also be widely used in the design of other compound molecule except that energy-containing compound.
Description of drawings
Fig. 1 is a system architecture synoptic diagram of the present invention;
Fig. 2 is a process flow diagram of the present invention;
Fig. 3 is a detonation parameter prediction module workflow diagram of the present invention.
Fig. 4 the present invention is based on the process flow diagram that the smile chemical expression generates energy-containing compound two ring combinatorial libraries;
Fig. 5 the present invention is based on the process flow diagram that the smile chemical expression generates energy-containing compound three ring combinatorial libraries;
Fig. 6 the present invention is based on the smile chemical expression to generate the process flow diagram that energy-containing compound encircles combinatorial libraries more;
Fig. 7 is that the first method of Fig. 4 is implemented illustration;
Fig. 8 is that the second method of Fig. 5 is implemented illustration;
Fig. 9 is that the third method of Fig. 6 is implemented illustration;
Further describe in detail of the present invention with embodiment below with reference to accompanying drawings.
Embodiment
The computer aided design system of energy-containing compound molecule of the present invention, its design basic ideas provide the one cover comprehensive computer system to the user, start anew to design the energy-containing compound molecule.The user can according to the needs of self select voluntarily or draw meet containing of its technical conditions can molecular structure.The user can directly calculate its molecular structure detonation parameter of prediction by by the energy-containing compound molecule of need selecting in the up to ten thousand kinds of novel energy-containing compound molecules that produced by molecular combinations storehouse generation module; The user also can be grown out of nothing on the other hand, draw new energy-containing compound molecular structure, and by two dimension commentaries on classics three-dimensional module, with the molecular structure of drawing, change into three-dimensional structure, the method that the interface utilization that provides by program quantizes is further optimized three-dimensional molecular structure, and calculates its molecule quantitative information, the detonation parameter of last predictive molecule.
Referring to Fig. 1, the computer aided design system of energy-containing compound of the present invention, utilize computing machine that the molecular structure of energy-containing compound is designed and the energy-containing compound molecule performance is predicted, to develop new energy-containing compound, be made of six formant modules, each unit module has difference in functionality separately.System adopts Visual Studio 2005 exploitations, uses C Plus Plus to carry out program development, and shape library is used OpenGL.
This system comprises at least:
User's load module is used for the user draws the energy-containing compound molecule by mouse two-dimension plane structure;
The file input/output module is used for the file of the energy-containing compound molecular structure imported is read, revises and stores;
The molecular structure modular converter is used for converting the two-dimension plane structure of energy-containing compound molecule to space three-dimensional structure;
Display module is used to show the energy-containing compound molecular structure that the energy-containing compound molecular structure files opened or user draw;
The detonation parameter prediction module is used for coming according to the character of energy-containing compound molecular structure the detonation parameter of predictive molecule; And
Molecular combinations storehouse generation module is used to utilize the combinatorial chemistry principle to generate energy-containing compound molecular combinations storehouse, for the detonation parameter prediction module provides molecular information;
User's load module is connected with the molecular structure modular converter respectively with the file input/output module, and the molecular structure modular converter is connected with the detonation parameter prediction module by the display module that connects; Also be connected with molecular combinations storehouse generation module on the detonation parameter prediction module.
Above-mentioned described user's load module can further be edited existing energy-containing compound molecular structure, perhaps adds new atom and forms new energy-containing compound molecular structure; This user's input/output module also comprises a periodic table of elements, is used to select the atom of current drafting and the known properties of watching atom.
Above-mentioned energy-containing compound molecular structure files comprises Mol2 file, pdb file and Mol file.
Above-mentioned molecular structure modular converter further travels through the energy-containing compound molecular structure, will encircle with long-chain and separately handle, and at last ring structure and long-chain is made up, and forms complete energy-containing compound molecule three-dimensional structure.
Above-mentioned display module further to the energy-containing compound molecular structure be rotated, Pan and Zoom, and can full screen display energy-containing compound molecular structure; The model that display module is supported has linear shape model, CPK model, ball-and-stick model or rod shape model.
Above-mentioned detonation parameter prediction module further with quantize calculations incorporated, directly extract and quantize result of calculation and carry out the detonation parameter prediction, perhaps obtain data and carry out the detonation parameter prediction according to experiment.
Above-mentioned detonation parameter prediction module is further by input energy-containing compound molecule title or energy-containing compound molecular formula, and the input energy-containing compound molecular density and the energy-containing compound molecule enthalpy of formation, just can calculate, obtain quick-fried temperature, explosion velocity and the detonation pressure parameter of energy-containing compound molecule.
Above-mentioned molecular combinations storehouse generation module further generates the monocyclic compound molecular structure information a series of two rings, three rings, reaches the polycyclic compund molecular structure, and the avtive spot of this molecular structure of compounds can carry out substituting group and replace; Resulting energy-containing compound molecular structure information is directly inputted to the detonation parameter prediction module, and the energy-containing compound molecule is carried out quick-fried temperature, explosion velocity and detonation pressure calculation of parameter.
The system program interface uses MFC to write, use be the single document structure, the user enters program interface after carrying out executable program, the program interface middle and upper part is menu bar and toolbar; The left side is a tree list, represents molecular structure with tree structure; The bottom is the order edit box output box of holding concurrently, and is used for input command and output result of calculation; Right part is the viewing area, is used for showing molecular structure.
Fig. 2 is the specific embodiment of the present invention process flow diagram.
The user can select drafting mode or selection mode according to the needs of self.Drawing the branch submode is that the user need realize by user's load module, file input/output module, molecular structure modular converter, display module and detonation parameter prediction module respectively by carrying out executable program.The Molecular Selection mode is that the user directly filters out the molecular structure that suits the requirements by molecular combinations storehouse generation module, then molecular information directly is passed into the detonation parameter prediction module by molecular combinations storehouse generation module.
Referring to Fig. 2, if need drawing voluntarily according to the needs of self, the user meets containing of its technical conditions can molecular structure the time, need be by operating with lower module:
After carrying out executable program by mouse, the user enters program interface, in user's load module, the user can directly draw the energy-containing compound molecular structure on program interface right part viewing area, meanwhile can edit existing energy-containing compound molecular structure, can on existing energy-containing compound molecular structure basis, add new atom, constitute new energy-containing compound molecular structure.This module is handled mouse click location on screen by MFC earlier, pass to OpenGL (the graphic package interface that Open GraphicsLibrary is open) then, OpenGL comes computing mouse to click the position of screen position in three-dimensional coordinate by coordinate transform, has determined the two-dimentional molecular structure of energy-containing compound.
In user's load module, also be provided with a periodic table of elements, this periodic table of elements is a dialog box of forming by 108 buttons, each button is represented an element, the user can select the atom that will draw by the periodic table of elements, and can change the Show Color of this element and watch the Given information of atom.
The user also can provide operation to user's molecular structure files by the file input/output module, and the user can open or preserve molecule file layout commonly used, such as Mol2, Mol and pdb formatted file.
In the file input/output module, the support to Gaussian is provided, pass through executive routine, the user can directly generate the Job file of Gaussian, and call Gaussian and quantize to calculate, final program will be analyzed quantification result of calculation automatically, take out the result who needs.
The energy-containing compound molecule two-dimensional structure that user's load module or file input/output module are drawn by the molecular structure conversion module, is converted into three-dimensional structure with the molecular structure of two-dimentional energy-containing compound.Perhaps, be converted into correct three-dimensional conformation with the three-dimensional conformation of incorrect energy-containing compound molecule.
This molecular structure modular converter travels through the energy-containing compound molecular structure with the depth-first algorithm earlier, will encircle with long-chain and separately handle.Long-chain is given bond distance between the atom, bond angle, dihedral angle and nonbonding effect angle according to the atomic type on the long-chain.If the energy-containing compound molecular structure is a ring-type, search ring template base is taken out with the structure of its coupling and is enclosed its coordinate earlier, if there is not matching structure, takes into ring apart a plurality of rings, searches for again.At last ring structure and long-chain are made up, form complete energy-containing compound molecule three-dimensional structure.
Three-dimensional energy-containing compound molecular structure in the molecular structure conversion module is shown by display module.At first utilize the OpenGL shape library to set up world coordinate system, world coordinate system is one 4 rank square formation, and direction, origin position and the scaling of xyz axle represented respectively in its submatrix, also has a submatrix to represent wrong shear ratio, and native system is not used for the time being.Utilize world coordinate system, the user can be rotated energy-containing compound molecule three-dimensional structure, Pan and Zoom.
Use computer graphical to gain knowledge then, utilize the OpenGL shape library, energy-containing compound molecule three-dimensional structure is set up model, it can be presented on the screen, the model of support has linear shape model, CPK model, ball-and-stick model and rod shape model.
Linear shape model is that chemical bond is abstracted into straight line, utilizes straight line to explain between the atom and acts on, and comes the atomic type at mark two ends by the different color in cylinder two ends, thereby sets up the model of molecular structure.This model is fairly simple, is applicable to when atomicity is more, improves display speed.
The CPK model is that each atom is abstracted into a ball, and the radius of ball is its van der Waals radius.This model is more near the true appearance of molecule.
Ball-and-stick model is that each atom is abstracted into a ball, and chemical bond is abstracted into a cylinder.This model more can embody the interaction between the atom in the molecule than CPK model.
Rod shape model is that chemical bond is abstracted into a cylinder, comes the atomic type at mark two ends by the different color in cylinder two ends.The interaction between the atom in emphasizing molecule of this model is used often.
The three-dimensional that display module is characterized contains the energy molecular structure, by the detonation parameter prediction module, calculates required relevant quick-fried temperature, explosion velocity and detonation pressure detonation parameter; The detonation property that calculates the energy-containing compound molecule is operated in this module to be finished, and has two kinds of methods available in this module, and the user can carry out the detonation parameter prediction according to the method that different needs is selected to be fit to.
With reference to shown in Figure 3, the parameter of user's input or two kinds of method inputs of file input is consistent, and the user only needs the enthalpy of formation of molecule title (optional), molecular formula, molecular density and the molecule of input energy-containing compound, just can begin computing.Two kinds of methods are based on the explosive detonation characteristic computing method of VLW state equation respectively and based on the computing method of Glenn equation: in first method, the Python script will generate a text as intermediate file, call the detonation parameter that the VLW state equation calculates explosive then, the method based on
The Fitting Calculation; Then be based in the second approach the Glenn equation with least square method to C (T)/R=a
1T
-2+ a
2T
-1+ a
3+ a
4T+a
5T
2+ a
6T
3+ a
7T
4In data carry out match and obtain the C-J point, calculate Hong the quick-fried parameter that energy-containing compound C-J is ordered then.
If when the user passes through by the energy-containing compound molecular structure that is needed by screening in the up to ten thousand kinds of novel energy-containing compound molecules of molecular combinations storehouse generation module generation, need realize by molecular combinations storehouse generation module and detonation parameter prediction module.
Need to prove that the molecular combinations storehouse generation module described in the native system is based on containing of smile chemical expression generation can energy-containing compound molecular combinations storehouse.Monocycle molecule and substituting group group all use the expression formula based on smile to be described.Smile (String of Mloecule Interpretative LanguageExpression), this compound analysis composition uses C Plus Plus to develop the application program of this method simultaneously, can generate corresponding polycyclic compund molecule quickly and accurately, in energy-containing compound molecule high flux screening, have good result of use.
Below be the specific embodiment of the generation energy-containing compound molecule of the molecular combinations storehouse generation module that provides of inventor, need to prove to the invention is not restricted to these embodiment.
Embodiment 1:
Fig. 4 is based on the process flow diagram that the smile chemical expression generates energy-containing compound two ring combinatorial libraries, below in conjunction with Fig. 4 its flow process is described:
Start-up routine, read in the text that comprises monocycle smile formula, select the smile formula character string of two monocycle a and b at random by circulation, on a ring and b ring, select c, d and e, f point at random at 2 respectively, if the atom of four some correspondences satisfies the requirement of corresponding atomic type and hydridization type, continue operation so, continue reconnaissance till four points all meet the demands otherwise return circulation.If then c point on a ring and the e point on the b ring, d point on a ring is consistent with the atomic type that the f point on the b ring is distinguished correspondence, or the f point on point of the c on a ring and the b ring, d point on a ring is consistent with the atomic type that the e point on the b ring is distinguished correspondence, continue operation so, continue reconnaissance till four points all meet the demands otherwise return circulation.Then according to expression formula: a1+b1+a2, a1+b2+a2 chooses whole and b that corresponding function encircles the smile formula with a and encircles two parts smile formula that the smile formula cuts apart with e, f point and sum up respectively, thus the smile formula of generation binary ring.Then from the text of monocycle smile formula, selecting a monocycle c ring at random by circulation, on binary ring a ring and monocycle c ring, select g, h and i, j point at random at 2 respectively, as previous step require similar, according to expression formula: a1+ (c1)+a2, a1+ (c2)+a2, two parts smile formula of cutting apart with i, j point on c ring side chain and a ring as the binary ring summed up, thereby generate the smile formula of three-membered ring.
Below in conjunction with Fig. 7 the foregoing description 1 is described:
Picked at random monocycle a ring, the smile formula is ClCCNCC1; Monocycle b ring, the smile formula is N1CCCC1.Mode is that two parts of the whole of monocycle a and monocycle b sum up respectively.Choose c, d 2 points on a ring, choose e, f 2 points on the b ring, 4 requirements of all satisfying atomic type, hydridization type can be used as avtive spot and continue to connect side chain, and a[c]=b[f]=N﹠amp; ﹠amp; A[d]=b[e]=C, so, a ring is summed up with two parts smile formula that the b ring is cut apart by e, f point respectively, obtain two binary ring ab1 and ab2 according to a1+b1/b2+a2, the smile formula is respectively C1N2CCC1CC2, C1CN2CCC1CC2.Continue to read in monocycle c at random, the smile formula is C1CCCC1, chooses g, h 2 points on ab1, choose i, j at 2 on the c ring, 4 requirements of all satisfying atomic type, hydridization type can be used as avtive spot and continue to connect side chain, and satisfy a[c simultaneously]=b[e]=C﹠amp; ﹠amp; A[d]=b[f]=C; A[c]=b[f]=C﹠amp; ﹠amp; A[d]=b[e]=C, so according to a1+c1/c2+a2, the ab1 ring is summed up with two parts smile formula that the c ring is cut apart by i, j point respectively, obtain four three-membered ring ab1c1 and ab1c1 ｀, ab1c2 and ab1c2`, the smile formula is respectively C1N2C3C (C3) C1CC2, C1N2C3C (C3) C1CC2, C1N2C3C (CC3) C1CC2, C1N2C3C (CC3) C1CC2.In like manner, ab2 and ab1 are similar, also can obtain four smile formulas, be respectively C1CN2C3C (C3) C1CC2, C1CN2C3C (C3) C1CC2, C1CN2C3C (CC3) C1CC2, C1CN2C3C (CC3) C1CC2, the smile formula of eight three-membered rings is removed repetition, leave four smile formulas at last, be respectively C1N2C3C (C3) C1CC2, C1N2C3C (CC3) C1CC2, C1CN2C3C (C3) C1CC2, C1CN2C3C (CC3) C1CC2.
Embodiment 2:
Fig. 5 is based on the process flow diagram that the smile chemical expression generates energy-containing compound three ring combinatorial libraries; Below in conjunction with Fig. 5 product process is described:
Start-up routine, read in the text that comprises monocycle smile formula, select the smile formula character string of two monocycle a and b at random by circulation, on a ring and b ring, select c, d and e, f point at random at 2 respectively, if four points are the atom (represent sp3 hydridization carbon) of capitalization A mark then continue operation, otherwise return circulation continuation reconnaissance till four points all meet the demands.Then according to expression formula a1+ (b1) (b2)+a2, choosing corresponding function sums up whole and b ring the whole of smile that a encircles the smile formula, thereby generate the smile formula of three-membered ring, and on mark A (representing sp3 hydridization carbon), B (representing sp2 hydridization carbon), T (representing sp3 hydridization nitrogen) active atomic, carry out the substituting group replacement.Also can read in simultaneously the text of monocycle smile formula again, select the smile formula character string of monocycle c at random by circulation, on binary ring a ring and monocycle c ring, select 2 g at random respectively, h and i, the j point, as previous step require similar, according to expression formula a1+ (c1) (c2)+a2, choosing corresponding function sums up the whole and b of the smile formula of binary ring a ring the whole of smile, thereby generate pentacyclic smile formula, and remaining mark A (representing sp3 hydridization carbon), B (representing sp2 hydridization carbon), carrying out substituting group on T (the representing sp3 hydridization nitrogen) active atomic replaces.
Below in conjunction with accompanying drawing 8, embodiment 2 is described:
Picked at random monocycle a ring, the smile formula is A1CTAB=C1; Monocycle b ring, the smile formula is A1ACAAC1.Mode to be the whole of monocycle a with whole smile formulas of monocycle b add entirely and.Choose c, d 2 points on a ring, choose e, f 2 points, a[c on the b ring]=b[f]=a[d]=b[e]=A (sp3 hydridization carbon), a encircles a sp2 hydridization carbon and a sp3 hydridization nitrogen is used B and the T mark of capitalizing respectively, and expression can be used as avtive spot and replaces.According to a1+ (b1) (b2)+a2, two parts smile formula that a ring and b ring are cut apart by e, f point sums up as side chain, obtain two three-membered rings, and two three-membered ring structures are identical, then carry out carbon at avtive spot A, A, B and replace, substituting group is that (NO2), carrying out nitrogen on the T replaces, substituting group be (F), obtain ab three-membered ring smile formula C1C (F) C (C (N (=O)=O) C2) (CC (N (=O)=O) 3) C (N (=O)=O)=CC123.Simultaneously also can read in monocycle c, the smile formula is A1CCACC1, on ab, choose g, h 2 points, choose i, j at 2, a[g on the c ring]=b[i]=a[h]=b[j]=A (sp3 hydridization carbon), according to a1+ (c1) (c2)+a2, two parts smile formula that ab ring and c ring are cut apart by i, j point sums up as side chain, obtain five-membered ring abc, and replace at B, T, the smile formula of abc be C1C (F) C (C45C2) (CC (CC4) (CC5) 3) C (N (=O)=O)=CC123.
Embodiment 3:
Fig. 6 is based on the smile chemical expression and generates the process flow diagram that energy-containing compound encircles combinatorial libraries more, below in conjunction with Fig. 6 its flow process is described:
Start-up routine, read in the text that comprises monocycle smile formula, be respectively and comprise three avtive spots, four avtive spots, the smile formula library file of five avtive spots, in each different file, select the smile formula character string of two monocycle a and b at random by circulation, (represent sp3 hydridization carbon according to active atomic A in the character string, sp2 hydridization carbon), the order of T (representing sp3 hydridization nitrogen), according to expression formula a+b, choosing corresponding function sums up whole and b ring the whole of smile that a encircles the smile formula, thereby generate the cage type molecule, be similar to many toroidal molecules smile formula of cubane structure, and then carry out substituting group on the atom of * and replace being marked with.
In conjunction with the accompanying drawings 9, embodiment 3 is described:
Picked at random monocycle a ring, the smile formula is A1ATA*C1; Monocycle b ring, the smile formula is A1A*TA1, two are the monocycle smile formula with four avtive spots.Mode to be the whole of monocycle a with whole smile formulas of monocycle b add entirely and.A encircles three sp3 hydridization carbon and a sp3 hydridization nitrogen is used A and the T mark of capitalizing respectively, and expression can be used as the avtive spot that generates the cage type molecule.The B ring, in like manner.Order according to active atomic A, T in the character string, according to expression formula a+b, generate the cage type molecule, and replace in the position that is marked with *, substituting group is that (NO2), the smile formula of final ab cage type molecule is C1C2 (N (=O)=O) N3C4C1C1C4 (N (=O)=O) N3C12.
Claims (8)
1, a kind of computer aided design system of energy-containing compound, utilize computing machine that the energy-containing compound molecular structure is designed and energy-containing compound molecule detonation property is predicted, to develop new energy-containing compound, it is characterized in that this system comprises at least:
User's load module is used for the user draws the energy-containing compound molecule by mouse two-dimension plane structure;
The file input/output module is used for the file of the energy-containing compound molecular structure imported is read, revises and stores;
The molecular structure modular converter is used for converting the two-dimension plane structure of energy-containing compound molecule to space three-dimensional structure;
Display module is used to show the energy-containing compound molecular structure that the energy-containing compound molecular structure files opened or user draw;
The detonation parameter prediction module is used for coming according to the character of energy-containing compound molecular structure the detonation parameter of predictive molecule; And
Molecular combinations storehouse generation module is used to utilize the combinatorial chemistry principle to generate energy-containing compound molecular combinations storehouse, for the detonation parameter prediction module provides molecular structure information;
User's load module is connected with the molecular structure modular converter respectively with the file input/output module, and the molecular structure modular converter is connected with the detonation parameter prediction module by the display module that connects; Also be connected with molecular combinations storehouse generation module on the detonation parameter prediction module.
2, the computer aided design system of energy-containing compound as claimed in claim 1, it is characterized in that, described user's load module can further be edited existing energy-containing compound molecular structure, perhaps adds new atom and forms new energy-containing compound molecular structure; This user's input/output module also comprises a periodic table of elements, is used to select the atom of current drafting and the known properties of watching atom.
3, the computer aided design system of energy-containing compound as claimed in claim 1 is characterized in that: described energy-containing compound molecular structure files comprises Mol2 file, pdb file and Mol file.
4, the computer aided design system of energy-containing compound as claimed in claim 1, it is characterized in that, described molecular structure modular converter further travels through the energy-containing compound molecular structure, to encircle with long-chain and separately handle, at last ring structure and long-chain are made up, form complete energy-containing compound molecule three-dimensional structure.
5, the computer aided design system of energy-containing compound as claimed in claim 1 is characterized in that, described display module further to the energy-containing compound molecular structure be rotated, Pan and Zoom, and can full screen display energy-containing compound molecular structure; The model that display module is supported has linear shape model, CPK model, ball-and-stick model and rod shape model.
6, the computer aided design system of energy-containing compound as claimed in claim 1, it is characterized in that, described detonation parameter prediction module further with quantize calculations incorporated, directly extract quantification result of calculation and carry out the detonation parameter prediction, perhaps obtain data and carry out the detonation parameter prediction according to experiment.
7, the computer aided design system of energy-containing compound as claimed in claim 1, it is characterized in that, described detonation parameter prediction module is further by input energy-containing compound molecule title or energy-containing compound molecular formula, and the input energy-containing compound molecular density and the energy-containing compound molecule enthalpy of formation, just can calculate, obtain quick-fried temperature, explosion velocity and the detonation pressure parameter of energy-containing compound molecule.
8, the computer aided design system of energy-containing compound as claimed in claim 1, it is characterized in that, described molecular combinations storehouse generation module further generates the monocyclic compound molecular structure information a series of two rings, three rings, reaches the polycyclic compund molecular structure, and the avtive spot of this molecular structure of compounds can carry out substituting group and replace; Resulting energy-containing compound molecular structure information is directly inputted to the detonation parameter prediction module, and the energy-containing compound molecule is carried out quick-fried temperature, explosion velocity and detonation pressure calculation of parameter.
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Cited By (15)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN102541286A (en) * | 2010-12-24 | 2012-07-04 | 北大方正集团有限公司 | Method for constructing organic chemical structural formula and device |
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| CN105844028B (en) * | 2016-03-28 | 2019-02-12 | 西安近代化学研究所 | A kind of energy-containing compound computer aided design system |
Family Cites Families (1)
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| CN101339181B (en) * | 2008-08-14 | 2011-10-26 | 南京工业大学 | Organic compound explosive characteristic prediction method based on genetic algorithm |
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| CN102541286A (en) * | 2010-12-24 | 2012-07-04 | 北大方正集团有限公司 | Method for constructing organic chemical structural formula and device |
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