KR101346646B1 - System and method for searching chemical material candidate used in electro-chemical application product - Google Patents

System and method for searching chemical material candidate used in electro-chemical application product Download PDF

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KR101346646B1
KR101346646B1 KR20080009757A KR20080009757A KR101346646B1 KR 101346646 B1 KR101346646 B1 KR 101346646B1 KR 20080009757 A KR20080009757 A KR 20080009757A KR 20080009757 A KR20080009757 A KR 20080009757A KR 101346646 B1 KR101346646 B1 KR 101346646B1
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search
molecular structure
electrochemical
molecular
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KR20090083763A (en
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정재훈
한영규
구영림
이재정
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주식회사 엘지화학
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Abstract

The present invention discloses methods and systems for screening chemical candidates for use in electrochemical applications. According to the invention, the step of receiving the basic information including the name and chemical formula for the chemical from the first client and the molecular structure data that the chemical may have; Determining a molecular structure having the lowest energy with respect to the neutral, anionic and cationic states of the chemical for each molecular structure; Calculating the solvation energy due to the solvent effect and the energy when the chemical is in a neutral, anionic and cationic state in the determined molecular structure; Using the calculated energy and solvation energy, calculating an electrochemical property value of a chemical substance by a mathematical formula based on a calculated chemical theory; Generating 2D and 3D molecular structures and molecular orbital image files in the neutral, anionic and cationic states of the chemical; And repeatedly storing the basic information, the calculated electrochemical property values, and the generated image in a database and a file store, respectively, to repeatedly construct a database and a file store. If the second client is provided with a search interface that uses the electrochemical properties of the chemical as a search factor, and a search for a chemical candidate group by a specific search factor combination is requested through the search interface, the search is performed from the previously established database and file repository. And outputting, through the second client, a search result page including the read information by reading graphic information on the molecular structure and the electrochemical property values of the chemical candidate group corresponding to the factor combination.

Electrochemical Properties, Computational Chemistry, High Occupied Molecular Orbital (HOMO), Low Unoccupied Molecular Orbital (LUMO), Oxidation Potential, Reduction Potential, Ionization Potential, Electron Affinity ), Solvent effect

Description

System and method for searching chemical material candidate used in electro-chemical application product}

The present invention is to automatically calculate and database a variety of electrochemical property values for the candidate chemical group used in the electrochemical application product and then to effectively develop a candidate group of chemicals that can be used in the product when developing an electrochemical application product It is about systems and methods that can be searched.

The lithium secondary battery is largely composed of a cathode material, an anode material, a separator, and an electrolyte in which lithium ions are transferred. At present, research and development for improving the performance of lithium secondary batteries are proceeding in various forms for both electrodes and electrolytes. In the research and development of such a lithium secondary battery, it is very important to find an appropriate candidate chemical according to battery characteristics that need improvement, and it is costly and time consuming to select a candidate chemical. In the field of lithium secondary batteries, research is being conducted mainly on overcharge protection and the formation of an effective SEI (Solid Electrolyte Interface). (additives) are constantly being published through research and development.

However, even though the physical properties of various chemicals that can be used in lithium secondary batteries have been continuously released through such continuous research and development, there is no technology for systematically and efficiently utilizing the released data. . As a result, overlapping research and development on the same chemicals causes economic and time losses.

In addition, since the electrochemical property values of various chemicals known through research and development are not obtained under the same experimental conditions, there is a limit that the known electrochemical property values cannot be used as they are in subsequent research and development steps. In particular, when deriving a large number of chemical candidate groups and selecting the best chemicals, it is recommended to compare the electrochemical properties of each chemical substance relatively unless the electrochemical properties of known chemicals are obtained under the same experimental conditions. In the end, there is a problem in that the electrochemical property value of each chemical included in the candidate group must be measured again through experiments.

Meanwhile, as mentioned above, when selecting a candidate group of chemicals that can be used in the product during the development of an electrochemical application product (typically, a lithium secondary battery), various experiments may be included in the candidate group through experiments. It is common to directly measure the electrochemical properties of chemicals.

Recently, however, various applications of computational chemistry have been suggested in the process of selecting candidate groups of chemicals used in various electrochemical applications.

Higher Occupied Molecular Orbital (HOMO) and Oxidation Potential (HOMO) Energy and Lower Unoccupied Molecular Orbital (LUMO) Energy and Reduction Potential Obtained by Theoretical Calculations of Electrochemical Properties of Chemicals Used in Electrochemical Applications It is well known that there is a correlation between Based on these findings, examples of using theoretical calculations to find candidate chemicals are described in 'M. Ue, A. Murakami, and S. Nakamura, J. Electrochem. Soc., 149, A1572 (2002) 'and' K. Abe, T. Hattori, K. Kawabe, Y. Ushigoe, and H. Yoshitake, 153, J. Electrochem. Soc., 154, A810 (2007).

The present invention was created under the background of the above-described prior art, and automatically calculates electrochemical property values of various chemical substances that can be used in electrochemical applications such as lithium secondary batteries by various equations according to computational chemistry theory. To provide a system and method that can be made into a database.

Another object of the present invention is to provide a system and method for rapidly searching for chemical candidates involved in electrochemical reactions in product design using a database storing electrochemical property values of chemicals used in electrochemical applications. To provide.

It is still another object of the present invention to provide a comparison graph of electrochemical property values so that the electrochemical property values of the searched chemical candidate groups can be compared relatively, and further visualize the structure and molecular orbitals of each chemical included in the candidate group. It is to provide a system and method that can be.

In order to achieve the above technical problem, a method of searching for a chemical candidate used in an electrochemical applied product according to the present invention includes basic information including a name and a chemical formula of a chemical from a first client and a molecular structure of the chemical. Receiving data; Determining a molecular structure having the lowest energy with respect to the neutral, anionic and cationic states of the chemical for each molecular structure; Calculating the solvation energy due to the solvent effect and the energy when the chemical is in a neutral, anionic and cationic state in the determined molecular structure; Using the calculated energy and solvation energy, calculating an electrochemical property value of a chemical substance by a mathematical formula based on a calculated chemical theory; Generating 2D and 3D molecular structures and molecular orbital image files in the neutral, anionic and cationic states of the chemical; And repeatedly storing the basic information, the calculated electrochemical property values, and the generated image in a database and a file store, respectively, to repeatedly construct a database and a file store. If the second client is provided with a search interface that uses the electrochemical properties of the chemical as a search factor, and a search for a chemical candidate group by a specific search factor combination is requested through the search interface, the search is performed from the previously established database and file repository. And outputting, through the second client, a search result page including the read information by reading graphic information on the molecular structure and the electrochemical property values of the chemical candidate group corresponding to the factor combination.

Preferably, the search results page includes a link to invoke a 3D molecular structure and molecular orbital image in the neutral, anionic or cationic state of the chemical, and if the link is selected on the search results page, the And reading the 3D image to output to the second client.

Preferably, the search results page is a link for calling an interface for selecting a type of electrochemical properties of a chemical and a graph comparing the electrochemical property values corresponding to the selected type of each chemical included in a chemical candidate group. And further comprising, if the link is selected in the search results page, displaying the electrochemical properties according to the selected type for each of the chemicals included in the searched chemical candidate group in a graph and outputting; Include.

According to the present invention, the electrochemical property values include dipole moment, high Occupied Molecular Orbital (HOMO), low Occupied Molecular Orbital (LUMO), ionization energy (ON), OP (oxidation potential, Oxidation Potential) ), EA (electron affinity, Electron Affinity) and RP (Reduction Potential), any one selected from the group consisting of or a combination thereof.

Chemical candidate group search system used in the electrochemical application according to the present invention for achieving the above technical problem, the basic information including the name and chemical formula for the chemical from the first client and the molecule may have A data input module for receiving structure data; A molecular structure determination module for determining a molecular structure having the lowest energy with respect to the neutral, anionic and cationic states of the chemical for each molecular structure; Calculate the solvation energy due to the solvent effect and the energy when the chemical is in the neutral, anion and cation state in the determined molecular structure, and using the calculated energy and solvation energy in the mathematical equation An electrochemical property value calculating module for calculating an electrochemical property value of a chemical substance by; A molecular structure visualization module for generating 2D and 3D molecular structures and molecular orbital image files in the neutral, anionic and cationic states of the chemical; A database module for storing the basic information, the calculated electrochemical property values, and the generated image in a database and a file repository, respectively; And providing a search interface that uses the electrochemical properties of the chemical as a search factor to the second client, and when a search for a chemical candidate group by a specific search factor combination is requested through the search interface, from the previously established database and file repository. And a search module configured to output, through the second client, a search result page including the read information by reading graphic information on the molecular structure and the electrochemical property values of the chemical candidate group corresponding to the search factor combination.

According to the present invention, it is possible to share the research outputs among research organizations of similar nature, and also to design chemicals because it is possible to quickly select a suitable chemical candidate group when designing an application using an electrochemical reaction using computational chemistry theory. This can provide a more efficient development environment.

Hereinafter, preferred embodiments of the present invention will be described in detail with reference to the accompanying drawings. Prior to this, terms or words used in the specification and claims should not be construed as having a conventional or dictionary meaning, and the inventors should properly explain the concept of terms in order to best explain their invention in the best way possible. Based on the principle that can be defined, it should be interpreted as meaning and concept corresponding to the technical idea of the present invention. Therefore, the embodiments described in this specification and the configurations shown in the drawings are merely the most preferred embodiments of the present invention and do not represent all the technical ideas of the present invention. Therefore, It is to be understood that equivalents and modifications are possible.

1 is a block diagram showing a schematic configuration of a chemical candidate group search system according to a preferred embodiment of the present invention.

Referring to FIG. 1, the chemical candidate group search system 10 according to the present invention includes an application server 11, a search server 12, an administrator client 13, a user client 14, a file repository 15, and the like. Database 16 is included. Each of these components is connected to enable mutual communication via various known wired / wireless networks 17 such as wired LAN, wireless LAN, Bluetooth, and the like.

The application server 11 calculates and stores various electrochemical property values of chemicals that can be used in electrochemical applications and stores them in the database 16, and images 2D and 3D molecular structures and molecular orbitals that chemicals may have. Create and store in the file storage 15. Examples of the application products include various secondary batteries, but the present invention is not limited thereto. The electrochemical property value is calculated by a mathematical formula according to the computational chemistry theory, and information necessary for the calculation is input from the manager client 13.

The application server 11 is installed with a server program for generating a visual image of the electrochemical property value, 2D / 3D molecular structure, and molecular orbital for the chemicals and recorded in the database (16) and file storage (15) The structure of such a server program will be described later.

The search server 12 provides a search interface for inputting the electrochemical properties of chemicals as a search factor on the user client 14 side, and a search for a chemical candidate group by a specific search factor combination is requested through the search interface. When the database 16 and the file repository 15 are inquired, candidate group information of chemical substances corresponding to the search factor combination is read and output to the user client 14.

The manager client 13 inputs various information necessary for calculating electrochemical property values and generating 2D / 3D molecular structure and molecular orbital image to the application server 11 through the network 17. The information includes information such as molecular structure data, chemical name, chemical formula and the like that the chemical may have. The molecular structure data includes the position coordinates occupied by each atom in the molecular structure of the chemical. If the chemical has multiple molecular structures, the molecular structure data is entered in a number corresponding to the number of molecular structures. The manager client 13 is used by a research developer who has obtained electrochemical property values of a specific chemical as a result of research and development, and may be understood as the same client as the user client 14 described below.

The user client 14 receives a search interface having an electrochemical property as a search factor from the search server 12, and then transmits a search factor input by the user to the search server 12 to the search server 12. The chemical candidate group information outputted by the search result (12) is output to the user.

The database 16 stores various electrochemical property values of chemicals generated by the application server 11 in a table form, and may be constructed as a known database server such as Oracle, SQL, or MySQL.

The file storage 15 is a mass storage medium for storing 2D and 3D molecular structures and molecular orbital images of chemicals generated by the application server 11, and may be implemented as a known hard disk or disk array.

2 is a block diagram schematically showing the configuration of the server program 20 installed in the application server 11.

Referring to FIG. 2, the server program 20 includes a data input module 21, a molecular structure determination module 22, an electrochemical property value calculation module 23, a molecular structure visualization module 24, and a database module. (25).

The data input module 21 receives information necessary for calculating electrochemical property values of various chemicals used in electrochemical applications from the manager client 14. The information includes each molecular structure data that the chemical may have, names of chemicals, chemical formulas, and the like. On the other hand, if the chemical can have a plurality of molecular structures, the data input module 21 receives the molecular structure data for each molecular structure. The data input module 21 assigns a unique ID to the chemical substance when information on the chemical substance is input from the manager client 14.

The molecular structure determination module 22 determines the optimal molecular structure with the lowest energy when chemicals are in neutral, anionic and cation states for each molecular structure. For example, if a chemical can have two molecular structures, the internal energy of the neutral, anionic and cationic states is calculated for each molecular structure and the low molecular energy structure for each state is determined as the optimal molecular structure for each state. do.

The molecular structure of chemicals in the oxidation and reduction states can be optimized using the density functional method. In this case, a BPW91 calculation method (Becke exchange and Perdew correlation correction functional) and a DNP (double numerical basis set including polarization function) basis set may be used.

Here, BPW91 calculation method is described in the paper 'AD Becke, Phys. Rev. A , 38 , 3098 (1988) and JP Perdew and Y. Wang, Phys. Rev. B , 45 , 13244 (1992), and the DNP base set is described in the paper 'B. Delley, J. Chem. Phys. , 92 , 508 (1990) '. Therefore, each of the papers will be merged into the contents of the present specification, detailed description of the contents of the paper will be omitted.

The molecular structure determination module 22 may use a commercialization program 'DMol3' package, which is a commercialization program, when optimizing the molecular structure for each chemical state, but the present invention is not limited thereto.

The electrochemical property value calculation module 23 calculates various electrochemical property values of a corresponding chemical when it is in a neutral, anionic and cationic state in the gas phase based on the optimal molecular structure for each of the determined states. Calculate

Further, the electrochemical property value calculation module 23 calculates the electrochemical property values in consideration of the effect of solvent when the chemical is in a neutral, anionic and cationic state in a specific solvent based on the determined optimal molecular structure for each state. Calculated by the formula according to the theory of computational chemistry.

As a specific example, the electrochemical property value calculation module 23 may use a dipole moment, a high pole occupied molecular orbital (HOMO), a low west occupied molecular orbital (LUMO), To calculate electrochemical properties such as ionization potential (IP), electron affinity (EA), oxidation potential (OP), and reduction potential (RP), single point energy calculations are performed using B3PW91 hybrid functional And 6-31 + G * base sets. This single point energy calculation method is incorporated in the paper 'AD Becke, J. Chem. Phys. , 98 , 5648 (1993) '.

The electrochemical property value calculation module 23 uses an effective core potential for heavy atoms such as bromine (Br). Effective center potentials are described in the paper 'aug-cc-pVDZ-PP; KA Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys. , 119 , 11113 (2003), which is incorporated herein by reference.

The electrochemical property value calculation module 23 uses the polarizable conductor continuum model (CPCM) method to solvate the solvent effect in order to calculate the oxidation potential and the reduction potential of the chemical property of the chemical. Calculate the energy (Solvation energy). The CPCM method is thought to be surrounded by solvents that form a hollow corresponding to the van der Waals radius of the atoms constituting the solute molecule and have a specific dielectric constant. dielectric continuum). At this time, the polarization of the solvent represented by the dielectric continuum occurs due to the charge distribution of the solute molecules, and thus the polarized charge is formed on the hollow surface. The solvent effect is calculated by dividing into electrostatic interaction due to solvent polarization and non-electrostatic interaction due to hollow formation, and the solvent effect is obtained using the sum of the two interactions. This CPCM method is described in the paper 'V. Barone and M. Cossi, J. Phys. Chem. A , 102 , 1995 (1998), which is incorporated herein by reference. When calculating the solvent effect, the atomic radii suggested by Klamt can be used. Clamp's theory is published in F. Eckert and A. Klamt, AIChE J. 48 , 369 (2002), which is incorporated herein by reference.

The electrochemical property value calculation module 23 may perform a solvation energy considering a single point energy calculation and a solvent effect using a 'Gaussian03' package, which is a commercialization calculation program developed by Gaussian, the present invention. This is not limited to this.

When the electrochemical property value calculation module 23 completes the calculation of the single point energy for each state and the solvation energy for each state in consideration of the solvent effect, the electrochemical property of the chemical substance is determined using a mathematical equation according to a known computational chemistry theory. Calculate chemical property values. Here, the electrochemical property values include dipole moments, HOMO, LUMO, IP, EA, OP, and RP.

The following is an example of the equations according to the calculation chemical theory used by the electrochemical property value calculation module 23 to calculate the electrochemical property value of the electrolyte X used in the lithium secondary battery. In the following equation, E (X) is a single point energy of the electrolyte X, G solv (X) is the solvation energy (Solvation energy) in consideration of the solvent effect of the electrolyte X. The neutral, anionic and cation energies, E and solvation energies, and G of electrolyte X can be calculated using the 'Gaussian03' package. At this time, the optimal molecular structure for each state can be obtained by obtaining a 'DMol3' package. However, the present invention is not limited by the type of commercialization package for calculating the structure optimization or E-G.

Ionization Potential, IP = E (cation, X + )-E (neutral, X) [1]

Electron Affinity, EA = E (neutral , X) - E (anion, X -) [2]

Ox.Potential = IP + {G solv (cation, X + )-G solv (neutral, X)} [3]

Red. Potential = -EA + {G solv (anion, X - )-G solv (neutral, X)} [4]

Ox. Potential (V, vs. Li / Li + ) = Ox. Potential (eV) / e-1.46 V [5]

Red. Potential (V, vs. Li + / Li) =-Red. Potential (eV) / e-1.46 [6]

Among the above equations, equation [1] is an equation for calculating the IP of a chemical substance and equation [2]. [3] is an equation for calculating the oxidation potential OP of a chemical substance based on a vacuum and [4] is an equation for calculating the reduction potential RP of a chemical substance based on a vacuum. Also, equations [5] and [6] are equations for converting oxidation and reduction potentials according to equations [3] and [4] into values based on lithium electrodes. On the other hand, it is apparent that the equations [5] and [6] may vary depending on the type of battery used in the secondary battery. In addition, HOMO energy refers to the orbital energy of the highest energy level among the electron-filled molecular orbitals when the energy of the neutral state of electrolyte X is obtained, and LUMO energy is the lowest energy among the molecular orbitals not filled with electrons. Corresponds to the orbital energy of the level.

The molecular structure visualization module 24 generates a 3D molecular structure, and a 3D molecular orbital image of the 2D molecular structure of the chemical and an optimal molecular structure having a neutral, anionic and cation. Here, the optimal molecular structure is the molecular structure of each chemical state determined by the molecular structure determination module 22. When generating the optimal molecular structure image using Cartesian coordinates of each atom included in the molecular structure of the chemical, the molecular orbital image uses the cube file provided in the 'Gaussian03' package. Each image can be posted on a webpage using the chemoffice plugin provided by Cambridge soft. The database module 25 stores various electrochemical property values of chemicals calculated by the electrochemical property calculation module 23 in the database 16, and the chemicals generated by the molecular structure visualization module 24. 2D and 3D images for each state are stored in the file storage 15. The electrochemical property values include the dipole moment of the chemical, HOMO, LUMO, IP, EA, OP and RP. In addition, the database module 25 calculates the molecular weight of the chemical by referring to the table of the periodic table prepared in advance, and the unique ID assigned to the chemical, the name of the chemical, the chemical formula and the calculated molecular weight information to the database 16 Save it.

3 is a block diagram showing the configuration of the server program 30 installed in the search server 12. As shown in FIG.

Referring to FIG. 3, the server program 30 includes a search module 31, a molecular structure output module 32, and a graph output module 33.

The search module 31 provides the user client 14 with a search interface that uses electrochemical properties as a search factor when requested by the user client 14.

4 shows an example of such a search interface. Referring to the drawings, the search interface includes various input fields for allowing a user to specify a search condition.

The input field includes a field for inputting an ID, chemical formula, molecular weight, HOMO, LUMO, IP, EA, OP, RP, etc. of a chemical substance, but the present invention is not limited thereto. The input field further includes a selection box for selecting whether and / or combination of each search factor. Alternatively, if a search term is entered in two or more fields, it is also possible to automatically consider the search condition.

When a search request is made after a search term is input in the search interface, the search module 31 receives the search request information and reads the electrochemical property information of the chemical candidate group corresponding to the search condition from the database 16. At this time, the 2D image of the chemical contained in the file storage 15 may be further read. Then, the search module 31 constructs a search result page with the read electrochemical property information and outputs it to the user. Here, the electrochemical property information includes ID, name, molecular weight, chemical formula, dipole moment, HOMO, LUMO, IP, EA, OP and RP.

5 shows an example of the search result page. Referring to the drawings, the search result page posts the electrochemical property values of the chemical candidates searched and the 2D image of each chemical. When the search result page is output, the user may utilize various information posted on the search result page in selecting a chemical to be used in an electrochemical application.

The search result page may further include a link 61 for outputting a 3D image of each chemical state included in the found chemical candidate group. In this case, the search module 31 includes a storage path in the file storage 15 in which the 3D image of the chemical candidate group searched in the process of constructing the search result page is included in the link 61. The link 61 may be included for each of three states of the chemical. Here, the three states refer to neutral, cation and anionic states. Once the link 61 is provided, the user can select (click) the link.

When the link 61 is selected, the molecular structure output module 32 checks the storage path given to the selected link, reads the 3D image file from the file storage 15, and outputs the 3D image file to the user client 14. FIG. 6 illustrates a screen output to the user client 14 when the link 61 is selected in the search result page. When the screen is provided, the user can check the structure of the chemical in three dimensions. have. For reference, the molecular structure shown in FIG. 6 is a 3D molecular structure when the chemical is in a neutral state.

The search result page includes a link 63 for outputting a graph so that the electrochemical property values of a plurality of chemicals included in the found chemical candidate group can be relatively compared, and a type of electrochemical property to be compared can be selected. It may further include a selection box 62.

In this case, when the user designates the type of electrochemical property to be compared in the selection box 62 and selects the link 63, the graph output module 33 is included in the searched chemical candidate group. The selected electrochemical property values of each chemical substance are graphed and output to the user client 14 side. Figure 7 illustrates the graph, the user can easily compare the electrochemical properties of the chemicals found through the graph.

FIG. 8 sequentially illustrates a process in which an application server 11 builds a database 16 and a file repository 15 in order to implement a method for searching a chemical candidate for use in an electrochemical application according to a preferred embodiment of the present invention. This is a flowchart of the procedure shown. Hereinafter, the description of the above description will be omitted.

First, the application server 11 receives the molecular structure data, name, chemical formula, etc. for each molecular structure known to have a chemical from the manager client 13 (S101). To this end, the application server 11 may provide an interface for inputting the above information on the chemical to the manager client 13 side. Then, the application server 11 assigns an ID to the input chemical (S102).

Subsequently, the application server 11 determines a molecular structure of which energy is minimum for each of neutral, anionic and cation states of the chemical (S103).

Then, the application server 11 calculates a single point energy having when the chemical is in the neutral, anion and cation state (S104). Further, the application server 11 calculates the solvation energy considering the solvent effect when the chemical is in the neutral, anionic and cationic states (S105).

When the calculation of the single point energy and the solvation energy of the chemical is completed, the application server 11 calculates various electrochemical property values of the chemical by applying a mathematical formula according to the calculated chemical theory (S106).

Subsequently, the application server 11 generates 2D and 3D molecular structures and molecular orbital image files for each of neutral, anionic and cationic states of the chemical (S107).

Finally, the application server 11 stores the electrochemical property values of the chemicals and the images of the 2D and 3D structures and the molecular orbitals in the database 16 and the file storage 15, respectively (S108).

FIG. 9 is a view schematically illustrating a flow of a method for searching a chemical candidate group used in an electrochemical application product according to a preferred embodiment of the present invention. Hereinafter, the description of the above description will be omitted.

First, the search server 12 recognizes the connection of the user client 14 and outputs a search interface to the user client 14 (S201). Accordingly, the user creates a search condition on the search interface and requests the search server 12 to search for a chemical candidate group.

Then, the search server 12 reads IDs, molecular weights, various electrochemical property values, and 2D image files of chemicals corresponding to the search condition from the database 16 and the file storage 15, respectively (S202). The search server 12 then constructs a search result page with the read information and outputs it to the user client 14.

On the other hand, the user designates the type of physical property to be compared and displays the graph in order to compare the electrochemical property values of the chemicals included in the chemical candidate group or the link for outputting the 3D image included in the search result page. You can select a link.

In the former case, the search server 12 reads the corresponding 3D image from the file storage 15 and outputs it to the user client 14. In the latter case, the search server 12 generates the designated electrochemical property values for the chemicals included in the chemical candidate group in the form of a graph and outputs them to the user client 14.

In the above-described embodiment, the application server 11 and the search server 12 may be integrated into one server without implementing a separate server. Furthermore, by integrating various modules of the server program installed in the application server 11 and the search server 12 into one program, and installing the program on the client, the database 16 and the file storage 15 are directly built on the client. The candidate information can then be searched for using the established information. In addition, the search server 12 may provide the search service of the chemical candidate group only to the user client 14 who has been authenticated. In this case, the search server 12 may register the users as members and request the user to authenticate the member in the search server connection step.

While the present invention has been particularly shown and described with reference to exemplary embodiments thereof, it is to be understood that the invention is not limited to the disclosed exemplary embodiments. It will be understood that various modifications and changes may be made without departing from the scope of the appended claims.

BRIEF DESCRIPTION OF THE DRAWINGS The accompanying drawings, which are incorporated in and constitute a part of the specification, illustrate preferred embodiments of the invention and, together with the description of the invention given above, serve to further the understanding of the technical idea of the invention, And should not be construed as interpretation.

1 is a block diagram showing a schematic configuration of a chemical candidate group search system according to a preferred embodiment of the present invention.

2 is a block diagram schematically showing the configuration of a server program installed in an application server.

3 is a block diagram showing a configuration of a server program installed in the search server.

4 is an exemplary view of a screen of a search interface provided according to the present invention.

5 is an exemplary view of a screen of a search result page provided according to the present invention.

6 is an exemplary view of a screen of a 3D molecular structure image provided according to the present invention.

7 is a screen example of the electrochemical property value comparison graph provided according to the present invention.

8 is a flowchart illustrating a process of sequentially building a database and a file repository by an application server to implement a method for searching for a chemical candidate for use in an electrochemical application according to a preferred embodiment of the present invention.

FIG. 9 is a view schematically illustrating a flow of a method for searching a chemical candidate group used in an electrochemical application product according to a preferred embodiment of the present invention.

<Reference Numbers in the Drawings>

Application Server: 11 Search Server: 12

Administrator Client: 13 Consumer Client: 14

File Store: 15 Database: 16

Data Entry Module: 21 Molecular Structure Determination Module: 22

Electrochemical property value calculation module: 23

Molecular Structure Visualization Module: 24 Database Modules: 25

Search module: 31 Molecular structure Output module: 32

Graph output module: 33

Claims (10)

The application server may have basic information and chemicals, including names and chemical formulas for the chemicals from the first client, which are used by the research developer who obtained the electrochemical properties of the specific chemicals as a result of the research and development. Receiving molecular structure data; Determining a molecular structure having the lowest energy with respect to the neutral, anionic and cationic states of the chemical for each molecular structure; Calculating the solvation energy due to the solvent effect and the energy when the chemical is in a neutral, anionic and cationic state in the determined molecular structure; Using the calculated energy and solvation energy, calculating an electrochemical property value of a chemical substance by a mathematical formula based on a calculated chemical theory; Generating an image file of 2D and 3D molecular structures and molecular orbitals in the neutral, anionic and cationic states of the chemical; And recording the basic information and the calculated electrochemical property values in a database, and storing the generated image file in a file storage; repeatedly constructing a database and a file storage; And The search server provides a search interface that uses the electrochemical properties of the chemical as a search factor to the second client, and when a search for a chemical candidate group by a plurality of search factor combinations is requested through the search interface, the previously established database. And outputting through the second client a search result page including the information read by reading the electrochemical property values and molecular information of the plurality of chemical candidate groups corresponding to the search factor combination from the file repository. Integrally outputting, through the second client, a comparison graph of the plurality of specified physical properties for a plurality of chemical candidate groups by receiving a plurality of types of electrochemical properties to be compared through the search result page; Electrochemistry comprising a Chemical candidate search method used in applications. The method of claim 1, The search results page includes links to invoke 3D molecular structure and molecular orbital images in the neutral, anionic or cationic state of the chemical, If the link is selected in the search result page, reading the corresponding 3D image from the file repository and outputting the second client; the method of searching for a chemical candidate group used in an electrochemical application, further comprising: . delete The method of claim 1, The electrochemical property value search for a chemical candidate group used in the electrochemical application, characterized in that it comprises any one or a combination thereof selected from the group consisting of dipole moment, HOMO, LUMO, IP, OP, EA and RP Way. The method of claim 1, Wherein said molecular structure data includes positional coordinates of each atom constituting the molecular structure of the chemical. Basic information including the name and chemical formula of the chemical from the first client, which is used by the research developer who obtained the electrochemical property value of the specific chemical as a result of the research and the molecular structure data that the chemical may have A data input module for receiving an input; A molecular structure determination module for determining a molecular structure having the lowest energy with respect to the neutral, anionic and cationic states of the chemical for each molecular structure; Calculate the solvation energy due to the solvent effect and the energy when the chemical is in the neutral, anion and cation state in the determined molecular structure, and using the calculated energy and solvation energy in the mathematical equation An electrochemical property value calculating module for calculating an electrochemical property value of a chemical substance by; A molecular structure visualization module for generating image files of 2D and 3D molecular structures and molecular orbitals in the neutral, anionic and cationic states of the chemical; A database module for storing the basic information and the calculated electrochemical property values in a database, and storing the generated image file in a file repository; And If the second client is provided with a search interface that uses the electrochemical properties of the chemical as a search factor, and a search for a chemical candidate group by a plurality of search factor combinations is requested through the search interface, the database and file repository may be stored. Outputs a search result page through the second client, the search result page including information obtained by reading electrochemical property values and molecular information of a plurality of chemical candidate groups corresponding to a combination of search factors, and the information; A search module configured to receive a plurality of types of electrochemical properties to be compared with each other through a second client and integrally output a comparison graph of the plurality of specified properties for a plurality of chemical candidate groups through the second client; Electrochemical application, characterized in that Chemical candidate search system used in the product. The method according to claim 6, The search results page includes links to invoke 3D molecular structure and molecular orbital images in the neutral, anionic or cationic state of the chemical, When the link is selected in the search results page, the molecular structure output module for reading the corresponding 3D image from the file storage and output to the second client; Chemical substances used in the electrochemical application, further comprising Candidate Search System. delete The method according to claim 6, The electrochemical property value may be any one selected from the group consisting of dipole moment, HOMO, LUMO, IP, OP, EA, and RP, or a combination thereof. . The method according to claim 6, Wherein said molecular structure data includes positional coordinates of each atom constituting the chemical structure of the chemical.
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