CN109785913A - The method that high throughput calculates research and development novel high polymer resin matrix - Google Patents
The method that high throughput calculates research and development novel high polymer resin matrix Download PDFInfo
- Publication number
- CN109785913A CN109785913A CN201910047697.0A CN201910047697A CN109785913A CN 109785913 A CN109785913 A CN 109785913A CN 201910047697 A CN201910047697 A CN 201910047697A CN 109785913 A CN109785913 A CN 109785913A
- Authority
- CN
- China
- Prior art keywords
- throughput
- calculating
- research
- polymer resin
- resin matrix
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Pending
Links
Landscapes
- Management, Administration, Business Operations System, And Electronic Commerce (AREA)
Abstract
The present invention provides a kind of high-throughput methods for calculating research and development novel high polymer resin matrix, and based on molecular dynamics include three parts high throughput generation model, high-throughput procedure calculates and analysis, automatic storage and garbled data.Three parts are mutually linked, model data is extracted first, relevant parameter is set, it completes to parameterize high-throughput modeling (high throughput: based on change parameter setting, the calculating input file of 100/time of Mass production or so), relevant parameter is set, the high-throughput calculating of parametrization and analysis are completed, algorithm based on exploitation, according to require (mechanics and thermodynamic property) carry out high flux screening.The present invention accelerates the research and development of macromolecule resin material, provides valuable data and reference value for the research and development of later period macromolecule resin, researches and develops resin for later period machine learning and provide interface, provides technological guidance and support for country's material genetic engineering plan.
Description
Technical field
The present invention relates to material computing technique field, specifically a kind of high-throughput calculate researches and develops novel high polymer resin matrix
Method.
Background technique
With the proposition and implementation of U.S. material genome plan in 2011, the high-throughput testing of materials and material number are combined
According to the high-throughput material integral design method in library, the great attention of scientific circles and industry has been obtained.Advanced polymer-based multiple
In the design and research and development of condensation material, using experiment and computer simulation method come the best composition of research material, structure and performance
Relationship, the new material for meeting particular requirement is designed in conjunction with cloud database, and by high-throughput experiment screening, thus pole
The earth accelerates the innovation of advanced polymer-based composite, shortens the period of research and development.By known reliable experimental data, with reason
It goes to attempt true or unknown material as much as possible by simulation, establishes its component, the database of structure and various physical property passes through number
Material component is sought according to excavation, the relation schema between structure and performance, for instructing advanced polymer-based composite to design.
For advanced polymer-based composite, most important a part is exactly the research and development of novel high polymer resin matrix,
Macromolecule resin in the composite for transmitting load, it is anticorrosive it is equal under the conditions of performer key player, while resin be
One kind of the high-tech sectors such as chemical industry and Aeronautics and Astronautics, military project important structural material and functional material.
Currently, the method that the research and development of new type resin mainly use experiment trial and error and numerical simulation, for testing trial and error side
Method, inefficiency, while higher cost；For the method for current numerical simulation, computational efficiency is lower, and the R&D cycle is longer,
Research and development are not able to satisfy to require；For example: novel tree is researched and developed by existing numerical simulation method molecular dynamics at present
Rouge can only calculate a model at present, calculate step dispersion, complicated for operation, inefficiency, calculated result dispersion, repeatability
And secondary use rate is lower；It proposes to research and develop novel high polymer resin matrix using the high-throughput method calculated thus.
Summary of the invention
The present invention in order to solve problems in the prior art, provides a kind of high-throughput calculating research and development novel high polymer resin base
The method of body improves polymer resin matrix efficiency of research and development, reduces the blindness of research and development cost and experiment, integrates molecule power
Calculating simulation technology and artificial intelligence big data technology are learned, the research and development of macromolecule resin material are accelerated, is later period high score subtree
The research and development of rouge provide valuable data and reference value, research and develop resin for later period machine learning and provide interface, for national material base
Because engineering project provides technological guidance and support.
The present invention the following steps are included:
Step 1: being based on Visualization Model input window, it is introduced directly into basic model source file, parameter (mixing ratio is set
Example, field of force selection, temperature setting etc.), high-flux parallel generates macromolecule resin Mixed model and (changes mixed proportion automatically
Parameter, 100/time of Mass production), after the completion of calculating, Model Transfer gives next module (high throughput calculates and analysis part).
Step 2: high-throughput procedure calculates and analysis interface reads the model of generation automatically, it is based on visualisation parameters
Window is set, and the parameter (selection, the selection of the charge field of force, temperature setting of calculating task etc.) and analysis that calculating simulation is arranged are calculated
Method (mechanics, thermodynamic property algorithm etc.).
Step 3: automatically save calculated result and analysis as a result, including the figure of output, trail file and corresponding
Text etc., screen optimal models according to mechanics and thermodynamic property, click operation, complete high-throughput procedure calculate and point
Analysis obtains novel optimum resin formula, forms resin and calculates database.
The beneficial effects of the invention are that:
1. high-throughput concurrent type frog generates resin Molecular Dynamics Calculation model, (at least 100/time have and generate 103-105
It is a/time ability), high throughput complete procedure calculate and analysis；
2. automatically save calculated result and garbled data, for later period macromolecule resin research and development provide valuable data and
Reference value researches and develops resin for later period machine learning and provides interface, for national material genetic engineering plan provide technological guidance and
It supports；
3. improving polymer resin matrix efficiency of research and development, the blindness of research and development cost and experiment is reduced, Molecule Motion is integrated
Mechanics Calculation analogue technique and artificial intelligence big data technology, accelerate the research and development of macromolecule resin material.
Detailed description of the invention
Fig. 1 molecular dynamics high throughput calculates design framework figure.
Fig. 2 Formulaion of epoxy resin figure.
Fig. 3 molecular scale cross linking of epoxy resin illustraton of model.
Fig. 4 glass epoxy transition temperature figure.
Specific embodiment
Present invention will be further explained below with reference to the attached drawings and specific embodiments.
The present invention proposes a kind of method that molecular dynamics high throughput calculates research and development novel high polymer resin matrix, main to solve
Certainly Molecular Dynamics simulation and forecast researches and develops novel high polymer resin matrix, and solution is automatically imported computation model, and high throughput is simultaneously
Hairdo generates computation model, and automated setting parameter completes high-throughput procedure and calculates and analyze, final automatic storage and sieve
The technical problems such as data are selected, it is as shown in Figure 1 that molecular dynamics high throughput calculates design framework figure.
Embodiment 1
Neo-epoxy resin formula is researched and developed using the method that molecular dynamics high throughput calculates.Epoxy is established in molecular scale
Resin is crosslinked model, and epoxy resin has 6 components composition at present, and component can be divided into 3 classes, as shown in Figure 2.Citing now, which calculates, only to be selected
Take multiple ingredients (E54 (DGEBA), AG80 (TGDDM) and solidification in epoxy resin in two classes (epoxy resin, curing agent)
Dicyandiamide (DICY), diaminodiphenylsulfone (DDS) in agent).
The first step establishes epoxy resin reaction molecular scale crosslinking model；Import DGEBA, AG80, DICY, DDS molecule list
Chain, with subprogram and respective algorithms, according to the proportionate relationship between the following table 1 adjust automatically each component, parameter is arranged, and (density is
1.4g/cm3), high-flux parallel establishes epoxy molecule dimension calculation model (100/time), certainly based on Monte Carlo theory
Dynamic random mixing generates 100 different formulations molecular scale simulation models；
Second step completes high-throughput procedure and calculates and analyze；100 differences that interface bulk reads generation automatically are matched
Square molecular scale simulation model, concurrent type frog generate 100 algorithm cases, window are arranged based on visualisation parameters, setting calculates mould
Quasi- parameter chooses the classical field of force, and temperature is set as 450K, successively selects task for structure optimization, and kinetic balance, refinement is chosen
Corresponding parameter；Window is set according to visualisation parameters, the calculating parser of resin cross-linking reaction is selected (to default the degree of cross linking to set
For 88.7%).
Third step, automatically save calculated result and analysis as a result, include the figure of output, trail file and corresponding
Text etc.；It is selected as 88.7% epoxy molecule Scale Model, degree of cross linking screening range is set as 85%-88%；It clicks
Operation completes high-throughput procedure and calculates and analyze, completes high throughput and establish molecular scale cross linking of epoxy resin basic model (such as
Fig. 3), it forms cross linking of epoxy resin model and calculates database.
Embodiment 2
Neo-epoxy resin formula is researched and developed using the method that molecular dynamics high throughput calculates.In above-mentioned case one,
It is completed high throughput and establishes cross linking of epoxy resin basic model, for this purpose, we carry out high pass meter to resin crosslinked structure model
It calculates and screens, calculate glass epoxy transition temperature standard as a filter, and be stored in database.
The first step, high throughput read epoxy molecule scale and are crosslinked model, and high-flux parallel establishes epoxy molecule
(100/time have and generate 10 dimension calculation model3-105It is a/time ability)；
Second step completes high-throughput procedure and calculates and analyze；100 differences that interface bulk reads generation automatically are matched
Square molecular scale simulation model, concurrent type frog generate 100 algorithm cases, window are arranged based on visualisation parameters, setting calculates mould
Quasi- parameter chooses the classical field of force, and temperature is set as 300K-600K, successively selects task for structure optimization, kinetic balance, carefully
Change and chooses corresponding parameter；Window is set according to visualisation parameters, selects the calculating parser of plexiglas transition temperature.
Third step, automatically save calculated result and analysis as a result, include the figure of output, trail file and corresponding
Text etc.；Obtained glass transition temperature is analyzed as a result, screening to calculated result according to high-throughput calculate, and glass is set
It is 450K-500K that glass transition temperature, which screens range, saves data and as a result, model etc.；Operation is clicked, high-throughput process is completed
Change and calculate and analyze, completes high throughput and calculate glass epoxy transition temperature (such as Fig. 4), form cross linking of epoxy resin model
And performance calculates database.
There are many concrete application approach of the present invention, the above is only a preferred embodiment of the present invention, it is noted that for
For those skilled in the art, without departing from the principle of the present invention, it can also make several improvements, this
A little improve also should be regarded as protection scope of the present invention.
Claims (6)
1. a kind of high-throughput method for calculating research and development novel high polymer resin matrix, it is characterised in that the following steps are included:
1) it is based on Visualization Model input window, is introduced directly into basic model source file, parameter is set, high-flux parallel generates high
Molecule resin Mixed model, after the completion of calculating, Model Transfer gives next module；
2) high-throughput procedure calculates and analysis interface reads the model of generation automatically, and window is arranged based on visualisation parameters,
The parameter and parser of calculating simulation are set；
3) automatically save calculated result and analysis as a result, screens optimal models according to mechanics and thermodynamic property, clicks fortune
Row completes high-throughput procedure and calculates and analyze, obtain novel optimum resin formula, forms resin and calculate database.
2. the high-throughput method for calculating research and development novel high polymer resin matrix according to claim 1, it is characterised in that: step
It is rapid 1) described in parameter include mixed proportion, the field of force choose and temperature setting.
3. the high-throughput method for calculating research and development novel high polymer resin matrix according to claim 1, it is characterised in that: step
It is rapid 1) described in generation macromolecule resin Mixed model during automatic change mixed proportion parameter, Mass production 100/
It is secondary.
4. the high-throughput method for calculating research and development novel high polymer resin matrix according to claim 1, it is characterised in that: step
It is rapid 2) described in calculating simulation parameter include the selection of calculating task, the charge field of force choose and temperature setting.
5. the high-throughput method for calculating research and development novel high polymer resin matrix according to claim 1, it is characterised in that: step
It is rapid 2) described in parser include mechanical property algorithm and thermodynamic property algorithm.
6. the high-throughput method for calculating research and development novel high polymer resin matrix according to claim 1, it is characterised in that: step
It is rapid 3) described in calculated result and analysis result include output graphic file, trail file and corresponding text.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201910047697.0A CN109785913A (en) | 2019-01-18 | 2019-01-18 | The method that high throughput calculates research and development novel high polymer resin matrix |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201910047697.0A CN109785913A (en) | 2019-01-18 | 2019-01-18 | The method that high throughput calculates research and development novel high polymer resin matrix |
Publications (1)
| Publication Number | Publication Date |
|---|---|
| CN109785913A true CN109785913A (en) | 2019-05-21 |
Family
ID=66501488
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN201910047697.0A Pending CN109785913A (en) | 2019-01-18 | 2019-01-18 | The method that high throughput calculates research and development novel high polymer resin matrix |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN109785913A (en) |
Cited By (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN111341394A (en) * | 2020-02-17 | 2020-06-26 | 上海大学 | Gene feedback system of high-molecular heat conduction material and application thereof |
| CN113593651A (en) * | 2021-07-27 | 2021-11-02 | 南京理工大学 | Conductive silver paste component design and performance prediction method |
Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN104657564A (en) * | 2015-03-16 | 2015-05-27 | 长春理工大学 | Abrasive flow machining numerical simulation research method based on molecular dynamics |
| CN106017611A (en) * | 2016-07-26 | 2016-10-12 | 浙江海盐力源环保科技股份有限公司 | Separation tower resin interface intelligent monitoring system and high-tower method resin analysis method |
| CN108593374A (en) * | 2018-03-01 | 2018-09-28 | 南京航空航天大学 | High throughput prepares test fiber and resin micro interface performance drop sampling device and method |
-
2019
- 2019-01-18 CN CN201910047697.0A patent/CN109785913A/en active Pending
Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN104657564A (en) * | 2015-03-16 | 2015-05-27 | 长春理工大学 | Abrasive flow machining numerical simulation research method based on molecular dynamics |
| CN106017611A (en) * | 2016-07-26 | 2016-10-12 | 浙江海盐力源环保科技股份有限公司 | Separation tower resin interface intelligent monitoring system and high-tower method resin analysis method |
| CN108593374A (en) * | 2018-03-01 | 2018-09-28 | 南京航空航天大学 | High throughput prepares test fiber and resin micro interface performance drop sampling device and method |
Cited By (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN111341394A (en) * | 2020-02-17 | 2020-06-26 | 上海大学 | Gene feedback system of high-molecular heat conduction material and application thereof |
| CN111341394B (en) * | 2020-02-17 | 2023-05-16 | 上海大学 | Polymer heat-conducting material gene feedback system and application thereof |
| CN113593651A (en) * | 2021-07-27 | 2021-11-02 | 南京理工大学 | Conductive silver paste component design and performance prediction method |
| CN113593651B (en) * | 2021-07-27 | 2023-11-17 | 南京理工大学 | Conductive silver paste component design and performance prediction method |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Själander et al. | EPIC: An energy-efficient, high-performance GPGPU computing research infrastructure | |
| Wang et al. | Discovering chemistry with an ab initio nanoreactor | |
| Tang et al. | Development of interatomic potential for Al–Tb alloys using a deep neural network learning method | |
| Medvedev et al. | Crop simulation model registrator and polyvariant analysis | |
| Friedler et al. | P-graphs for process systems engineering | |
| CN109785913A (en) | The method that high throughput calculates research and development novel high polymer resin matrix | |
| CN110163430A (en) | Concrete material Prediction of compressive strength method based on AdaBoost algorithm | |
| Zhao et al. | Machine-learning-assisted multiscale modeling strategy for predicting mechanical properties of carbon fiber reinforced polymers | |
| CN105956605A (en) | Three-dimensional structure similarity clustering method based on parallel k-means clustering | |
| CN113495094A (en) | Molecular mass spectrum model training method, molecular mass spectrum simulation method and computer | |
| CN101853334A (en) | Equation-free multi-scale simulation method in chemical reaction diffusion | |
| CN105844028A (en) | Computer aided design system of energetic compound | |
| Siegel et al. | Map applications to target exascale architecture with machine-specific performance analysis, including challenges and projections | |
| CN112951334B (en) | Construction method of large-scale pressure vessel structural material integrated computing system | |
| Ozog et al. | The UA? CG Workflow: High Performance Molecular Dynamics of Coarse-Grained Polymers | |
| CN110390174A (en) | The method and device of concentrator steel construction optimized Selection | |
| CN111052252A (en) | Heterogeneous method for modeling a biochemical environment | |
| CN114692508A (en) | Aging process simulation method for multi-component alloy system | |
| CN117952024B (en) | Construction method and application of prior model of heterogeneous data fusion solid engine | |
| Feigl et al. | A new class of stochastic simulation models for polymer stress calculation | |
| Wang et al. | Accelerating Simulation of Particle Trajectories in Microfluidic Devices by Constructing a Cloud Database | |
| de Sena Monteiro Ozelim et al. | NorSand4AI: A Comprehensive Triaxial Test Simulation Database for NorSand Constitutive Model Materials | |
| Pasternak | Technical and economic feasibility study of computer-simulation models of C++ Software Product | |
| 杨贺川 et al. | PSiTE: a Phylogeny guided Simulator for Tumor Evolution | |
| Hales et al. | Verification and Validation Strategy for Implementation of Hybrid Potts-Phase Field Hydride Modeling Capability in MBM |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| PB01 | Publication | ||
| PB01 | Publication | ||
| SE01 | Entry into force of request for substantive examination | ||
| SE01 | Entry into force of request for substantive examination |