CN106951713A - A kind of method for simulating methane hydrate decomposable process under chemical promoter effect - Google Patents
A kind of method for simulating methane hydrate decomposable process under chemical promoter effect Download PDFInfo
- Publication number
- CN106951713A CN106951713A CN201710182267.0A CN201710182267A CN106951713A CN 106951713 A CN106951713 A CN 106951713A CN 201710182267 A CN201710182267 A CN 201710182267A CN 106951713 A CN106951713 A CN 106951713A
- Authority
- CN
- China
- Prior art keywords
- parameter
- information
- methane hydrate
- field
- molecule
- 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.)
- Granted
Links
Classifications
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/10—Analysis or design of chemical reactions, syntheses or processes
Landscapes
- Chemical & Material Sciences (AREA)
- Analytical Chemistry (AREA)
- Chemical Kinetics & Catalysis (AREA)
- Crystallography & Structural Chemistry (AREA)
- Life Sciences & Earth Sciences (AREA)
- Engineering & Computer Science (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Computing Systems (AREA)
- Theoretical Computer Science (AREA)
- Management, Administration, Business Operations System, And Electronic Commerce (AREA)
Abstract
The present invention relates to a kind of method for simulating methane hydrate decomposable process under chemical promoter effect, methods described uses the model configuration of computer simulation methane hydrate；The coordinate information of obtained methane hydrate model configuration is collected using structure analysis software and the coordinate information of chemical assistant is collected, and obtains initial configuration information；Using molecular dynamics simulation software, obtained initial configuration information being brought into, analog parameter being set, structural stability information is obtained by energy minimization method, change temperature parameter, calculating obtains molecule trajectory coordinates information and thermodynamics information；Obtained molecule trajectory coordinates information and thermodynamics information is carried out graphical analysis and calculated to analyze, the dynamic image of methane hydrate, resolving time and decomposition rate under chemical assistant is obtained.Methods described from atom and molecule aspect real-time quantitative analysis methane hydrate chemical assistant effect under decomposable process, for controllable exploitation hydrate provides it is theoretic guidance.
Description
Technical field
First under a kind of method for simulating chemical reaction process of present invention design, more particularly to a kind of chemical promoter effect of simulation
The method of alkane decomposition of hydrate process.
Background technology
The energy, is the valuable source of human society survival and development, while being also global every country socio-economic development
Ensure.The energy is except as economic resources, while being also strategic resource and political resources, the behind of many wars and controversial issue is exactly
Caused by energy contention.The development of energy technology will directly affect the modernization of every country.From the industrial revolution with
Come, the industrialization of each global developed country drastically accelerates the consumption of global traditional fossil energy (coal, oil, natural gas etc.).
In short supply a, big factors already as the global every country economic development of restriction for fossil energy.Meanwhile, fossil energy
A large amount of byproducts --- the carbon dioxide produced is consumed, carbon dioxide is a kind of greenhouse gases, and substantial amounts of carbon dioxide is caused
Serious greenhouse effects.And greenhouse effects cause the frequent generation of each global regional various extreme climate and natural calamity.Also
There are the imperfect combustion various little particles totally produced, haze is diffuseed to form in an atmosphere, the damage that can not be estimated is caused to human body
Evil.Clean energy resource, such as solar energy, wind energy, water energy, nuclear energy etc. are solved due to respective problem without perfect, not as main
The energy.
Methane hydrate, also known as combustible ice, two of the energy storage capacity detected at present equivalent to global fossil energy total amount
Times, if can be mined, it will slow down the pressure of the energy significantly.Exploitation is technically also not reaching at present.Trace it to its cause
It is largely that the research to hydrate nucleation and decomposition mechanism is not thorough.And exploit point that hydrate is just faced with hydrate
The experiment of existing decomposition of hydrate in solution problem, current laboratory, but it is current not for the specific decomposable process of hydrate
There is unified explanation.This needs is studied from atom and molecule aspect, so being accomplished by the method for molecular dynamics.Molecule Motion
Mechanical simulation is to utilize Newton's laws of motion, and the effective ways of material microcosmic effect process are studied from atom and molecule aspect.Point
The advantage of subdynamics method is can to export the dynamic information of molecule in real time, can calculate atomic weight or molecular weight is very big
System, is now widely used in the simulation calculating of various hydrates.
The content of the invention
For technical problem problem present in prior art, the present invention provides methane under a kind of chemical promoter effect of simulation
The method of decomposition of hydrate process, methods described is helped from the analysis methane hydrate of real-time quantitative in atom and molecule aspect in chemistry
Decomposable process under agent effect, theoretic instruct is provided for controllable exploitation hydrate.
To reach above-mentioned purpose, the present invention uses following technical scheme：
The present invention provides a kind of method for simulating methane hydrate decomposable process under chemical promoter effect, and methods described includes
Following steps：
(1) using the structure cell of computer simulation methane hydrate, and expansion born of the same parents are carried out, obtains the simulation knot of methane hydrate
Structure；
(2) coordinate information of methane hydrate model configuration that is obtained using structure analysis software collection step (1) and
The coordinate information of chemical assistant is collected, initial configuration information is obtained；
(3) molecular dynamics simulation software is used, the initial configuration information that step (2) is obtained is brought into, analog parameter is set,
Structural stability information is obtained by energy minimization method；
(4) the molecular dynamics simulation software is used, the final structure information that step (3) is obtained is brought into, simulation is set
Parameter, calculating obtains molecule trajectory coordinates information and thermodynamics information；
(5) the molecule trajectory coordinates information and thermodynamics information obtained to step (4) carries out graphical analysis and calculated to analyze,
Obtain the dynamic image of methane hydrate, resolving time and decomposition rate under chemical assistant.
As currently preferred technical scheme, step (1) described computer simulation is soft using Materials studio
Materials Visualizer modules in part are carried out.
Preferably, step (1) the expansion born of the same parents include 2 × 2 × 2 expansion born of the same parents, 3 × 3 × 3 expansion born of the same parents or 4 × 4 × 4 expansion born of the same parents.
Preparation of the mode according to computer and operational capability for expanding born of the same parents determine, the preparation of computer is higher, operational capability
Stronger, the quantity for expanding born of the same parents is also bigger, and the present invention is main to expand born of the same parents' mode using 2 × 2 × 2.
Preferably, step (1) is described expands after born of the same parents the atom deleted in tri- planes of x, y and z.
As currently preferred technical scheme, step (2) described structure analysis software is ChemBioOffice softwares.
Preferably, the coordinate of step (2) described chemical assistant is obtained by packmol softwares.
As currently preferred technical scheme, step (2) described chemical assistant includes methanol, ethanol, sodium ion or chlorine
Any one in ion or at least two combination, the combination is typical but non-limiting examples have：The combination of methanol and ethanol,
Combination, the combination of sodium ion and chlorion, chlorion and the combination of methanol of ethanol and sodium ion or methanol, ethanol, sodium ion
With the combination of chlorion etc..
Wherein, step (1) passes through the Materials Visualizer module simulations in Materials studio softwares
Methane hydrate SI type structure cells, carry out considering periodic boundary condition after expansion born of the same parents, overlapping to avoid the occurrence of atom, delete x, y
With the atom on tri- faces of z, pdb files are exported；Above-mentioned pdb files are run using ChemBioOffice, methane hydrate is obtained
Coordinate file, i.e. LAMMPS operation need data files, by packmol softwares obtain chemical assistant coordinate file,
It imported into the data files of methane hydrate, forms final data files.
As currently preferred technical scheme, step (3) the molecular dynamics simulation software is LAMMPS softwares.
Preferably, step (3) described energy minimization method uses the steepest descent in LAMMPS softwares to calculate
Method.
As currently preferred technical scheme, step (3) described analog parameter includes position parameter, intermolecular phase interaction
With parameter, temperature parameter, pressure intensity parameter, long-range coulomb parameter and time step.
Preferably, the position parameter includes the field of force in the field of force, the field of force of hydrone and methane molecule of chemical assistant.
Preferably, the field of force of the chemical assistant uses the OPLS field of forces.
Preferably, the field of force of the hydrone uses the TIP4P field of forces.
Preferably, the methane molecule uses the SPC field of forces.
Preferably, the intermolecular interaction parameter is included between identical intermolecular interaction parameter and different molecular
Interaction parameter.
Preferably, the interaction parameter of the identical molecule is L-J parameters.
Preferably, the interaction between the different molecular is calculated using Lorentz-Berthelot mixing rules and obtained.
As the outstanding technical scheme of the present invention, the temperature parameter and pressure intensity parameter are entered using Nose-Hoover algorithms
Row control.
Preferably, the temperature parameter is set to 50~150K, such as 50K, 60K, 70K, 80K, 90K, 100K, 110K,
120K, 130K, 140K or 150K etc., it is not limited to other unrequited numerical value in cited numerical value, the number range
It is equally applicable.
Preferably, the pressure intensity parameter is set to 0.8~1.2atm, such as 0.8atm, 0.9atm, 1.0atm, 1.1atm or
1.2atm etc., it is not limited to other unrequited numerical value are equally applicable in cited numerical value, the number range.
Preferably, the long-range coulomb parameter is calculated using pppm methods.
Preferably, the time step be 1~2fs, such as 1fs, 1.1fs, 1.2fs, 1.3fs, 1.4fs, 1.5fs,
1.6fs, 1.7fs, 1.8fs, 1.9fs or 2fs etc., it is not limited to other are not arranged in cited numerical value, the number range
The numerical value of act is equally applicable.
Preferably, the time of step (3) described simulation be 1ns~1000ns, more preferably 1~100ns, it is especially excellent
Elect 2ns as.
Depending on simulated time is according to selected system and model, simulated time of the present invention mainly uses 2ns.
Above-mentioned each analog parameter, including position parameter, intermolecular interaction parameter, temperature parameter, pressure intensity parameter, long-range
Coulomb parameter and time step etc., and the value or algorithm etc. of each parameter all need to be set in advance in the in needed for LAMMPS softwares
In file.
Methane hydrate structure in the data files obtained due to step (2) is not necessarily the stabilization of methane hydrate
Structure, it is therefore desirable in LAMMPS files methane hydrate can stable existence temperature parameter and pressure intensity parameter under first simulate
Go out the rock-steady structure of methane hydrate.
As currently preferred technical scheme, step (4) described analog parameter includes force field parameter, intermolecular phase interaction
With parameter, temperature parameter, pressure intensity parameter, long-range coulomb parameter and time step, wherein force field parameter, intermolecular interaction ginseng
Number, pressure intensity parameter, long-range coulomb parameter and time step are identical with the simulation number in step (3).
In order to ensure the uniformity before and after methane hydrate is decomposed in simulation, the other conditions outside temperature parameter are should ensure that out
It is consistent with step (3).
Preferably, the temperature parameter be 275~500K, such as 275K, 300K, 350K, 400K, 450K or 500K, but
It is not limited in other unrequited numerical value in cited numerical value, the number range equally applicable.
The molecule trajectory coordinates information that step (4) is obtained is dump.xyz files, and thermodynamics information is log files, simultaneously
Radial distribution function (RDF) file and mean square displacement (MSD) file can also be obtained.
As currently preferred technical scheme, the analysis of step (5) described image is carried out using VMD and OVITO softwares.
Dump.xyz files are imported in VMD and OVITO softwares, visualization processing, Jin Erguan can be done to molecule track
Examine the situation of the molecular motion in methane hydrate decomposable process.
As currently preferred technical scheme, described calculate of step (5) is analyzed as the calculating of hydrone order parameter.
AOP:The angle order parameter of hydrone, recognizes the structural information of hydrone, and signified angle is with reference to hydrone week
It is oxygen atom and the interior cornerite of the oxygen atom formation of other hydrones on the hydrone in radius to enclose with 3.5 angstroms.The AOP of ice
It is worth for 0, the AOP values of hydrate are 0.1, the AOP values of aqueous water are 0.8.AOP computing formula is as follows：
Cos θ in formulaiRepresent：The cosine value of i-th of oxygen atom and two neighbour's oxygen atom angles.
Programming Principle is as follows：
1st, data files are read；
2nd, tri- dimension boundary lengths of X, Y, Z are given, are judged whether according to periodic boundary condition in border inner；
3rd, the quadratic sum of two interparticle distances of A, B is calculated, if the quadratic sum of spacing is less than or equal to 3.52, then it is considered as
Within 3.5 angstroms；
4th, cos θ are calculated according to the cosine lawi, try to achieve | cos θi|cosθi+cos2109.47；
5th, iteration is summed.
FORTRAN codes are as follows：
The curve that AOP values are changed over time is made to calculating obtained AOP values by the above method, when AOP values are 0.8
The corresponding time is the resolving time of methane hydrate.
Compared with prior art, the present invention at least has the advantages that：
The present invention provides a kind of method for simulating methane hydrate decomposable process under chemical promoter effect, and methods described is from original
Decomposable process of the analysis methane hydrate of real-time quantitative under chemical assistant effect on sub- molecular level, is controllable exploitation hydration
Thing provides theoretic instruct
Brief description of the drawings
Fig. 1 is the methane hydrate initial configuration figure that the method for the invention simulation is obtained；
Fig. 2 is the methanol aqueous solution and methane hydrate initial configuration figure that the method for the invention simulation is obtained；
Fig. 3 is that the 275K concentration that the method for the invention calculating is obtained becomes for the lower AOP of 5%wt methanol effect with the resolving time
Change figure；
Fig. 4 is that the 275K concentration that the method for the invention calculating is obtained acts on lower AOP with the resolving time for 10%wt ethanol
Variation diagram；
Fig. 5 is that the 275K concentration that the method for the invention calculating is obtained changes over time for the lower AOP of 10%wt NaCl effects
Figure.
Embodiment
For the present invention is better described, technical scheme is readily appreciated, of the invention is typical but non-limiting
Embodiment is as follows：
Embodiment 1
A kind of method for simulating methane hydrate decomposable process under chemical promoter effect, the described method comprises the following steps：
(1) using the Materials Visualizer module simulation methane hydrates in Materials studio softwares
Structure cell, and carry out 2 × 2 × 2 expand born of the same parents, delete tri- planes of x, y and z on atoms, obtain the model configuration of methane hydrate；
(2) coordinate information of the methane hydrate model configuration obtained using ChemBioOffice softwares collection step (1)
And the coordinate information of methanol is collected by packmol softwares, obtain initial configuration information；
(3) LAMMPS softwares are used, the initial configuration information that step (2) is obtained is brought into, set the field of force of chemical assistant to adopt
The OPLS field of forces are used, the field of force of hydrone uses the TIP4P field of forces, and methane molecule uses the SPC field of forces, and the interaction of identical molecule is joined
Number is that the interaction between L-J parameters, different molecular is calculated using Lorentz-Berthelot mixing rules, Nose-Hoover
It is 100K that algorithm, which controls temperature, and pressure is 1atm, and time step is 2ns, and 2ns is simulated by energy minimization method, obtains steady
Determine configuration information；
(4) LAMMPS softwares are used, the rock-steady structure information that step (3) is obtained is brought into, except setting temperature parameter to be
Outside 275K, other analog parameters are identical with step (3), and calculating obtains molecule trajectory coordinates information and thermodynamics information；
(5) the molecule trajectory coordinates information obtained to step (4) carries out carry out graphical analysis using VMD and OVITO softwares
The dynamic image that methane hydrate is decomposed under chemical assistant is obtained, utilizes molecule trajectory coordinates information and thermodynamics information to carry out moisture
Sub- order parameter is calculated, and obtains methane hydrate resolving time and decomposition rate under chemical assistant.
Embodiment 2
A kind of method for simulating methane hydrate decomposable process under chemical promoter effect, methods described is received except step (2)
The outer other conditions of coordinate information for collecting ethanol are same as Example 1.
Embodiment 3
A kind of method for simulating methane hydrate decomposable process under chemical promoter effect, methods described is received except step (2)
The outer other conditions of coordinate information for collecting chlorion are same as Example 1.
Embodiment 4
A kind of method for simulating methane hydrate decomposable process under chemical promoter effect, methods described is received except step (2)
The outer other conditions of coordinate information for collecting sodium ion are same as Example 1.
Embodiment 5
A kind of method for simulating methane hydrate decomposable process under chemical promoter effect, methods described is except step (4)
Temperature parameter is that the outer other conditions of 300K are same as Example 1.
Embodiment 6
A kind of method for simulating methane hydrate decomposable process under chemical promoter effect, methods described is except step (4)
Temperature parameter is that the outer other conditions of 400K are same as Example 1.
Embodiment 7
A kind of method for simulating methane hydrate decomposable process under chemical promoter effect, methods described is except step (4)
Temperature parameter is that the outer other conditions of 500K are same as Example 1.
The decomposition rate for the methane hydrate that embodiment 1-7 calculating is obtained and resolving time are as shown in table 1.
Table 1
As it can be seen from table 1 in embodiment 1-4 at the same temperature methanol, ethanol and sodium chloride solution to methane water
The decomposition rate of compound has opposite impacts on, and ethanol is most fast as the decomposition rate of methane hydrate under auxiliary agent, and sodium chloride
Solution is minimum as the decomposition rate under auxiliary agent.It can be seen that by embodiment 1 and embodiment 5-7 and be used as auxiliary agent at methanol
In the case of, with the rise of decomposition temperature, the decomposition rate of methane hydrate also rises therewith.
Applicant states that the present invention illustrates the detailed construction feature of the present invention by above-described embodiment, but the present invention is simultaneously
Above-mentioned detailed construction feature is not limited to, that is, does not mean that the present invention has to rely on above-mentioned detailed construction feature and could implemented.Institute
Belong to those skilled in the art it will be clearly understood that any improvement in the present invention, to the equivalence replacement of part selected by the present invention
And increase, the selection of concrete mode of accessory etc., within the scope of all falling within protection scope of the present invention and being open.
The preferred embodiment of the present invention described in detail above, still, the present invention are not limited in above-mentioned embodiment
Detail, in the range of the technology design of the present invention, a variety of simple variants can be carried out to technical scheme, this
A little simple variants belong to protection scope of the present invention.
It is further to note that each particular technique feature described in above-mentioned embodiment, in not lance
In the case of shield, can be combined by any suitable means, in order to avoid unnecessary repetition, the present invention to it is various can
The combination of energy no longer separately illustrates.
In addition, various embodiments of the present invention can be combined randomly, as long as it is without prejudice to originally
The thought of invention, it should equally be considered as content disclosed in this invention.
Claims (10)
1. a kind of method for simulating methane hydrate decomposable process under chemical promoter effect, it is characterised in that methods described includes
Following steps：
(1) using the structure cell of computer simulation methane hydrate, and expansion born of the same parents are carried out, obtains the model configuration of methane hydrate；
(2) coordinate information of the methane hydrate model configuration obtained using structure analysis software collection step (1) and collection
The coordinate information of chemical assistant, obtains initial configuration information；
(3) molecular dynamics simulation software is used, the initial configuration information that step (2) is obtained is brought into, analog parameter is set, passed through
Energy minimization method obtains structural stability information；
(4) the molecular dynamics simulation software is used, the final structure information that step (3) is obtained is brought into, analog parameter is set,
Calculating obtains molecule trajectory coordinates information and thermodynamics information；
(5) the molecule trajectory coordinates information and thermodynamics information obtained to step (4) carries out graphical analysis and calculated to analyze, and obtains
The dynamic image of methane hydrate, resolving time and decomposition rate under chemical assistant.
2. according to the method described in claim 1, it is characterised in that step (1) described computer simulation uses Materials
Materials Visualizer modules in studio softwares are carried out；
Preferably, step (1) the expansion born of the same parents include 2 × 2 × 2 expansion born of the same parents, 3 × 3 × 3 expansion born of the same parents or 4 × 4 × 4 expansion born of the same parents；
Preferably, step (1) is described expands after born of the same parents the atom deleted in tri- planes of x, y and z.
3. method according to claim 1 or 2, it is characterised in that step (2) described structure analysis software is
ChemBioOffice softwares；
Preferably, the coordinate of step (2) described chemical assistant is obtained by packmol softwares.
4. the method according to claim any one of 1-3, it is characterised in that step (2) described chemical assistant include methanol,
Any one in ethanol, sodium ion or chlorion or at least two combination.
5. the method according to claim any one of 1-4, it is characterised in that step (3) the molecular dynamics simulation software
For LAMMPS softwares；
Preferably, step (3) described energy minimization method uses the steepest descent algorithms in LAMMPS softwares.
6. the method according to claim any one of 1-5, it is characterised in that step (3) described analog parameter includes position
Parameter, intermolecular interaction parameter, temperature parameter, pressure intensity parameter, long-range coulomb parameter and time step；
Preferably, the position parameter includes the field of force in the field of force, the field of force of hydrone and methane molecule of chemical assistant；
Preferably, the field of force of the chemical assistant uses the OPLS field of forces；
Preferably, the field of force of the hydrone uses the TIP4P field of forces；
Preferably, the methane molecule uses the SPC field of forces；
Preferably, the intermolecular interaction parameter includes the phase between identical intermolecular interaction parameter and different molecular
Interaction parameter；
Preferably, the interaction parameter of the identical molecule is L-J parameters；
Preferably, the interaction between the different molecular is calculated using Lorentz-Berthelot mixing rules and obtained.
7. method according to claim 6, it is characterised in that the temperature parameter and pressure intensity parameter use Nose-
Hoover algorithms are controlled；
Preferably, the temperature parameter is set to 50~150K；
Preferably, the pressure intensity parameter is set to 0.8~1.2atm；
Preferably, the long-range coulomb parameter is calculated using pppm methods；
Preferably, the time step is 1~2fs；
Preferably, the time of step (3) described simulation is 1ns~1000ns, more preferably 1~100ns, is particularly preferably
2ns。
8. the method according to claim any one of 1-7, it is characterised in that step (4) described analog parameter includes the field of force
Parameter, intermolecular interaction parameter, temperature parameter, pressure intensity parameter, long-range coulomb parameter and time step, the wherein field of force are joined
Number, intermolecular interaction parameter, pressure intensity parameter, long-range coulomb parameter and time step are identical with the simulation number in step (3)；
Preferably, the temperature parameter is 275~300K.
9. the method according to claim any one of 1-8, it is characterised in that the analysis of step (5) described image using VMD and
OVITO softwares are carried out.
10. the method according to claim any one of 1-9, it is characterised in that step (5) is described to calculate analysis for hydrone
Order parameter is calculated.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201710182267.0A CN106951713B (en) | 2017-03-24 | 2017-03-24 | Method for simulating decomposition process of methane hydrate under action of chemical auxiliary agent |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201710182267.0A CN106951713B (en) | 2017-03-24 | 2017-03-24 | Method for simulating decomposition process of methane hydrate under action of chemical auxiliary agent |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| CN106951713A true CN106951713A (en) | 2017-07-14 |
| CN106951713B CN106951713B (en) | 2020-05-19 |
Family
ID=59473338
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN201710182267.0A Expired - Fee Related CN106951713B (en) | 2017-03-24 | 2017-03-24 | Method for simulating decomposition process of methane hydrate under action of chemical auxiliary agent |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN106951713B (en) |
Cited By (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN108108540A (en) * | 2017-12-12 | 2018-06-01 | 华南理工大学 | A kind of method for simulating half clathrate hydrate UF membrane mixed gas of TBPB |
| CN109271679A (en) * | 2018-08-27 | 2019-01-25 | 华南理工大学 | A method of simulation extra electric field, which generates methane hydrate to decompose, to be influenced |
| CN112201310A (en) * | 2020-10-22 | 2021-01-08 | 华中科技大学 | Marking method for C, H, O element in simulated coal and biomass co-pyrolysis system based on lammps |
| CN114927161A (en) * | 2022-05-16 | 2022-08-19 | 抖音视界(北京)有限公司 | Method, apparatus, electronic device, and computer storage medium for molecular analysis |
Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2007290985A (en) * | 2006-04-21 | 2007-11-08 | National Institute Of Advanced Industrial & Technology | Method for estimating equilibrium condition of h type hydrate |
| CN101550816A (en) * | 2009-05-20 | 2009-10-07 | 中国科学院广州能源研究所 | Three-dimensional exploitation simulated experiment apparatus for natural gas hydrate |
| CN104778329A (en) * | 2015-04-24 | 2015-07-15 | 中国石油大学(华东) | Method for analyzing adsorption mechanism of CO2/CH4 (carbon dioxide/methane) in lignite |
-
2017
- 2017-03-24 CN CN201710182267.0A patent/CN106951713B/en not_active Expired - Fee Related
Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2007290985A (en) * | 2006-04-21 | 2007-11-08 | National Institute Of Advanced Industrial & Technology | Method for estimating equilibrium condition of h type hydrate |
| CN101550816A (en) * | 2009-05-20 | 2009-10-07 | 中国科学院广州能源研究所 | Three-dimensional exploitation simulated experiment apparatus for natural gas hydrate |
| CN104778329A (en) * | 2015-04-24 | 2015-07-15 | 中国石油大学(华东) | Method for analyzing adsorption mechanism of CO2/CH4 (carbon dioxide/methane) in lignite |
Non-Patent Citations (1)
| Title |
|---|
| 张庆东等: "温度对甲烷水合物形成过程影响的分子动力学模拟", 《输送与储存》 * |
Cited By (6)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN108108540A (en) * | 2017-12-12 | 2018-06-01 | 华南理工大学 | A kind of method for simulating half clathrate hydrate UF membrane mixed gas of TBPB |
| CN109271679A (en) * | 2018-08-27 | 2019-01-25 | 华南理工大学 | A method of simulation extra electric field, which generates methane hydrate to decompose, to be influenced |
| CN109271679B (en) * | 2018-08-27 | 2023-08-04 | 华南理工大学 | Method for simulating influence of external electric field on methane hydrate generation and decomposition |
| CN112201310A (en) * | 2020-10-22 | 2021-01-08 | 华中科技大学 | Marking method for C, H, O element in simulated coal and biomass co-pyrolysis system based on lammps |
| CN114927161A (en) * | 2022-05-16 | 2022-08-19 | 抖音视界(北京)有限公司 | Method, apparatus, electronic device, and computer storage medium for molecular analysis |
| CN114927161B (en) * | 2022-05-16 | 2024-06-04 | 抖音视界有限公司 | Method, apparatus, electronic device and computer storage medium for molecular analysis |
Also Published As
| Publication number | Publication date |
|---|---|
| CN106951713B (en) | 2020-05-19 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| CN106951713A (en) | A kind of method for simulating methane hydrate decomposable process under chemical promoter effect | |
| Yan et al. | Harnessing the power of machine learning for carbon capture, utilisation, and storage (CCUS)–a state-of-the-art review | |
| Tarkowski et al. | Salt domes in Poland–Potential sites for hydrogen storage in caverns | |
| Małachowska et al. | Hydrogen storage in geological formations—The potential of salt caverns | |
| Carmichael et al. | Evaluating regional emission estimates using the TRACE‐P observations | |
| Barnes | Understanding pulverised coal, biomass and waste combustion–A brief overview | |
| Zhang et al. | Machine learning-driven discovery of metal–organic frameworks for efficient CO2 capture in humid condition | |
| CN104778329B (en) | A kind of method of Analysis for CO 2/CH4 adsorption mechanisms in lignite | |
| Stevenson et al. | The tropospheric sulphur cycle and the role of volcanic SO2 | |
| Pudlo et al. | The H2STORE project: hydrogen underground storage–a feasible way in storing electrical power in geological media? | |
| Bureekaew et al. | Isoreticular isomerism in 4, 4-connected paddle-wheel metal–organic frameworks: structural prediction by the reverse topological approach | |
| Lu et al. | Hydrogen storage metal-organic framework classification models based on crystal graph convolutional neural networks | |
| Jiang | Computational screening of metal− organic frameworks for CO2 separation | |
| Zhang et al. | Deep learning–assisted phase equilibrium analysis for producing natural hydrogen | |
| Lin et al. | Machine learning accelerates the investigation of targeted MOFs: performance prediction, rational design and intelligent synthesis | |
| Wachowicz et al. | Modelling of underground coal gasification process using CFD methods | |
| Zhang et al. | Research progress of molecular dynamics simulation on the formation-decomposition mechanism and stability of CO2 hydrate in porous media: A review | |
| Kalinitchenko | Renewal of energy and life in the biosphere | |
| Yan et al. | Machine learning-assisted computational exploration of the optimal loading of IL in IL/COF composites for carbon dioxide capture | |
| Maheshwari et al. | Role of Computational Science in Materials and Systems Design for Sustainable Energy Applications: An Industry Perspective | |
| Sharma et al. | Computational materials chemistry for carbon capture using porous materials | |
| Mordvin et al. | Total methane content in the atmosphere of Western Siberia in 2000–2020 according to the data of chemical transport model MOZART-4 | |
| Wang et al. | Research on coal mine gas concentration prediction based on cloud computing technology under the background of internet | |
| Liu et al. | Application of PSO-BP neural network in methane chemical looping reforming reaction | |
| Zhao et al. | Graph Transformer with Convolution Parallel Networks for Predicting Single and Binary Component Adsorption Performance of Metal–Organic Frameworks |
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 | ||
| GR01 | Patent grant | ||
| GR01 | Patent grant | ||
| CF01 | Termination of patent right due to non-payment of annual fee |
Granted publication date: 20200519 Termination date: 20210324 |
|
| CF01 | Termination of patent right due to non-payment of annual fee |