CN105468840A - Molecular dynamics-based asphaltene and silicon dioxide interface energy evaluating method - Google Patents
Molecular dynamics-based asphaltene and silicon dioxide interface energy evaluating method Download PDFInfo
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- G06F30/30—Circuit design
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Abstract
The invention relates to a molecular dynamics-based asphaltene and silicon dioxide interface energy evaluating method. The method comprises the steps of building a silicon dioxide supercell model by utilizing Materials Studio software, combining with an asphaltene polymer model to build an asphaltene/silicon dioxide interface model, calculating the interface energy after the system reaches balance by utilizing molecular dynamics and evaluating the adhesion between different aggregates and different asphalt interfaces through comparing the size of the interface energy. By means of the asphaltene and silicon dioxide interface energy obtained through the method disclosed in the invention, the adhesion between the aggregates and the asphalt interfaces can be reflected to a certain extent, the adhesion between the aggregates and the asphalts can further be evaluated, thereby providing help for the selection of asphalt pavement materials and reducing the pavement diseases such as wheel ruts, cracks, water damage and the like to a certain extent through the good adhesion.
Description
Technical field
The invention belongs to asphalt road surface material property assessment technique field, be specifically related to a kind of interface adopting the method for molecular dynamics to simulate bituminous matter and silicon dioxide, thus calculate the method for its interfacial energy.
Background technology
Investigation shows, China uses the asphalt pavement of highway of more than a year, has substantially all occurred Moisture Damage in various degree, and other early diseases are also direct or indirectly relevant with water.From the viewpoint of microcosmic, Moisture Damage owing to Li Qing ?the cohesive force loss of gathering materials, and Li Qing ?the cohesive force of gathering materials and pitch and the adhesiveness between gathering materials closely related, adhering quality can be evaluated by interfacial energy.Although the adhesiveness that Chinese scholars utilizes multiple methods analyst to have studied pitch and gather materials, mostly be macro-scale analysis, such as China adopts water-boiling method and water seaoning to evaluate asphalt adhesion, but this method is comparatively large by man's activity, and precision is not high enough.Therefore, need, from microcosmic angle incision, use meticulousr Theories and methods to calculate interfacial energy thus make further contribution to pitch and aggregate adhesion evaluation.Since molecular dynamics to be applied to the research to gas and equation of state for liquids by nineteen fifty-seven Alder and Wainwright, start the new era studying macroscopic material performance by MD analogy method.In the past main application Molecular Dynamics method does the simulation of equilibrium state, and now after certain improvement, some scholar attempts the simulation being applied to nonequilibrium state.The field of molecular dynamics application is very extensive, mainly comprises materialogy, tribology, MEMS (MEMS (micro electro mechanical system)) etc., but uses less in road engineering, so the present invention adopts MD method to simulate pitch and the interface gathered materials.
Summary of the invention
The present invention is directed to accurate not when evaluating pitch and aggregate adhesion by macro approach, human factor and affect larger problem, provide that a kind of precision is high, man's activity is little, the bituminous matter based on molecular dynamics of reliable results and silicon dioxide interface energy evaluation method.
To achieve these goals, the technical solution adopted in the present invention is made up of following steps:
(1) silicon dioxide super cell is set up
The structure of three dimensional silica structure cell is imported by the Observation Blocks of MaterialStudio software, rived from 001 crystal face, silicon atom in acquisition local area and oxygen atom are also that the molecule of its specified atom modeling effort optimizes the electromotive force condensed phase field of force, remove the chemical bond between silicon atom and oxygen atom, utilize and find that module carries out energy minimization, build silicon dioxide and surpass born of the same parents' model and the super born of the same parents' size of record;
(2) with C
64h
52s
2for repetitive sets up bituminous matter polymkeric substance
Utilize MaterialStudio Software on Drawing C
64h
52s
2molecular structure by consulting standard bond distance and the geometric configuration of bond angle to structure arranges, design temperature is 271.15 ~ 275.15K, and target density is 0.772 ~ 0.912g/cm
3, and the super born of the same parents' size recorded in molecular dimension being changed into step (1), utilize noncrystalline cell module to set up bituminous matter polymer mold and utilize discovery module to carry out energy minimization;
(3) bituminous matter polymkeric substance/silicon dioxide interface model is built
Utilize set up bituminous matter polymer mold that step (2) obtains by layer function and the silicon dioxide that step (1) obtains of MaterialStudio software to surpass born of the same parents' model and set up Rotating fields thus form bituminous matter polymkeric substance/silicon dioxide interface model, add vacuum layer on the bituminous matter polymkeric substance top of this INTERFACE MODEL;
(4) interfacial energy calculates
Setting assemblage temperature is identical with step (2), bituminous matter polymkeric substance/silicon dioxide interface the model constructed by step (3) is made to be in canonical ensemble, the time of setting operation molecular dynamics is 90 ~ 100ps and corresponding step-length is 0.3 ~ 0.5fs, treat that bituminous matter polymkeric substance/silicon dioxide interface model energy reaches balance, utilize Molecular Dynamics method to calculate the gross energy E of this bituminous matter polymkeric substance/silicon dioxide interface model
total, bituminous matter polymer surfaces energy E
polymer, silica surface ENERGY E
surfacewith the interfacial contact area A of bituminous matter polymkeric substance/silicon dioxide, calculate interfacial energy γ according to the following formula
int:
γ
int＝(E
surface+E
polymer-E
total)/2A。
Above-mentioned steps sets up Rotating fields specifically in (3): the bituminous matter polymer mold that copy step (2) obtains and the silicon dioxide that step (1) obtains surpass the surface of born of the same parents' model, are translated into Rotating fields afterwards.
On be set forth in step (4) concrete methods of realizing be: the discovery module in MaterialStudio software is to run Molecular Dynamics Calculation, select canonical ensemble, setting assemblage temperature is identical with step (2), the time of setting operation molecular dynamics is 90 ~ 100ps and corresponding step-length is 0.3 ~ 0.5fs, treat that bituminous matter polymkeric substance/silicon dioxide interface model energy reaches balance, utilize and find that module calculates the gross energy E of this bituminous matter polymkeric substance/silicon dioxide interface model
total, bituminous matter polymer surfaces energy E
polymer, silica surface ENERGY E
surfacewith the interfacial contact area A of bituminous matter polymkeric substance/silicon dioxide, calculate interfacial energy γ according to the following formula
int:
γ
int＝(E
surface+E
polymer-E
total)/2A。
Bituminous matter based on molecular dynamics of the present invention and silicon dioxide interface energy evaluation method utilize Molecular Dynamics software (MaterialsStudio) to set up silicon dioxide super cell model, again it is combined with bituminous matter polymer mold, be built into bituminous matter/silicon dioxide interface model, recycling Molecular Dynamics Calculation system reaches the interfacial energy after balance, can evaluate difference by the size comparing interfacial energy to gather materials and adhesiveness between different pitches interface, of the present invention have following beneficial effect compared with classic method:
(1) implement easy, efficiency is higher, and degree of accuracy is high, reliable results;
(2) the present invention is not subject to the impact of human factor, has repeatable and higher accuracy;
(3) bituminous matter obtained by method of the present invention and silicon dioxide interface to a certain degree can reflect both adhering sizes, can further to gather materials and adhesiveness between pitch is evaluated, thus help is provided to choosing of asphalt pavement material, good adhesiveness can reduce the generation of the diseases such as pavement track, crack, Water Damage to a certain extent.
Accompanying drawing explanation
Fig. 1 is studies on asphaltene schematic arrangement of the present invention;
Fig. 2 is three dimensional silica cell configuration schematic diagram in the present invention;
Fig. 3 is the result schematic diagram in the present invention after silicon dioxide cell configuration energy minimization;
Fig. 4 is silicon dioxide super cell structural representation in the present invention;
Fig. 5 is studies on asphaltene homopolymer model pattern of the present invention;
Fig. 6 is the bituminous matter polymer mold pattern that in the present invention, AC sets up;
Fig. 7 is the bituminous matter polymer architecture model pattern after carrying out energy minimization in the present invention;
Fig. 8 is studies on asphaltene of the present invention polymkeric substance/silicon dioxide interface model pattern;
Fig. 9 is the bituminous matter polymkeric substance/silicon dioxide interface model pattern after medium power of the present invention calculates;
Figure 10 is energy curves in medium power computation process of the present invention;
Figure 11 is temperature variation curve in medium power computation process of the present invention.
Embodiment
Now in conjunction with the accompanying drawings and embodiments technical scheme of the present invention is further described:
With lattice parameter when 0 DEG C be now
iNTERFACE MODEL be example to describe bituminous matter and silicon dioxide interface energy evaluation method in detail, realized by following steps:
(1) silicon dioxide super cell is set up based on Molecular Dynamics software (MaterialsStudio)
The structure of three dimensional silica structure cell is imported by observation (Visualizer) module of MaterialStudio software, rived from 001 crystal face, silicon atom in acquisition local area and oxygen atom are also that the molecule of its specified atom modeling effort optimizes electromotive force condensed phase (COMAPASS) field of force, remove the chemical bond between silicon atom and oxygen atom, utilize and find that (Discover) module carries out energy minimization, build silicon dioxide and surpass born of the same parents' model and the super born of the same parents' size of record.
Concrete operations are: enter sample list at the input menu observing toolbar in (Visualizer) module, select and import three dimensional silica cell configuration as shown in Figure 2, foundation/layer/layer of riving is clicked at menu bar, crystal face of riving input (001), thickness setting is 2.806 more afterwards, relaxed surface again, namely select to find to arrange menu (Discover) module from menu bar, options button enters tab and clicks the molecule being calculated as the atomistic simulation research that each atom is specified optimizes electromotive force condensed phase (COMPASS) field of force type, click robotization tab, computing power field model is changed into no, click menu bar amendment/constraint condition, there is editor's constraint condition dialog box, choose fixing Cartesian coordinates, chemical bond between silicon atom in silicon dioxide molecules and oxygen atom is removed, select the minimum command under discovery (Discover) module, perform energy minimization process, structure after minimizing as shown in Figure 3, build silicon dioxide and surpass born of the same parents' model, foundation/symmetry/super cell in choice menus hurdle, U and V value in dialog box is all increased to 3, super cell is set up in click, obtain the surface expanded, again by foundation/crystal/set up evacuated panel dialog box, changing vacuum thickness is 0.00, the silicon dioxide of obtain 3 × 3 surpasses born of the same parents 3D structure as shown in Figure 4, and the super born of the same parents' size of record:
(2) with C
64h
52s
2for repetitive sets up complete bituminous matter polymkeric substance
By MaterialStudio Software on Drawing C
64h
52s
2molecular structure as repetitive, choose 5 repetitives by consulting standard bond distance and the geometric configuration of bond angle to structure arranges, design temperature is 273.15K, and target density is 0.912g/cm
3and molecular dimension is changed into surpass born of the same parents with the silicon dioxide that records in step (1) measure-alike, utilize noncrystalline cell (AmorphousCell) module to set up bituminous matter polymer mold and utilize discovery (Discover) module to carry out energy minimization.
Concrete operation is: click the newly-built 3D automatic document of newly-built selection at the toolbar of MaterialStudio software, and C drawn by the window opened at this document
64h
52s
2molecular structure as shown in Figure 1, and by consulting standard bond distance and the geometric configuration of bond angle to structure arranges, provide one tentatively close to correct geometric configuration, polymkeric substance/homopolymer is set up/is set up in click, the homopolymer model obtained as shown in Figure 5, obtain more reasonably polymer mold, select noncrystalline cell (AmorphousCell) module, select to build, make number and configurations number into 1, cell model selectional restriction layer and input temp 273.15K, final goal density is set to 0.912g/cm
3, input size
as shown in Figure 6, select to find that the overall approach of (Discover) module carries out energy minimization to Fig. 6 structure, the result obtained as shown in Figure 7 for the structure that click structure obtains.
(3) bituminous matter polymkeric substance/silicon dioxide interface model is built
What utilize MaterialStudio software sets up the surface that bituminous matter polymer mold that layer function copy step (2) obtains and the silicon dioxide that step (1) obtains surpasses born of the same parents' model, be translated into Rotating fields afterwards and build bituminous matter polymkeric substance/silicon dioxide interface model, add vacuum layer on the bituminous matter polymkeric substance top of this INTERFACE MODEL.
Concrete software operation is: click and set up/set up layer, its middle level 1 selects the silicon dioxide of Fig. 4 to surpass born of the same parents' model, and layer 2 selects the bituminous matter polymer mold of Fig. 6, the vacuum of layer 2 is increased to
the Rotating fields obtained as shown in Figure 8.
(4) interfacial energy calculates
Setting assemblage temperature is identical with step (2), bituminous matter polymkeric substance/silicon dioxide interface the model constructed by step (3) is made to be in canonical ensemble, the time of setting operation molecular dynamics is 95ps and corresponding step-length is 0.4fs, treat that bituminous matter polymkeric substance/silicon dioxide interface model reaches balance, the molecule being atomistic simulation research by deterministic force field model optimizes the electromotive force condensed phase field of force, assemblage is NVT assemblage, select Anderson temperature control mechanism, the molecular dynamics method of Wei Erlai integral algorithm is utilized to calculate the gross energy E of this bituminous matter polymkeric substance/silicon dioxide interface model
total, bituminous matter polymeric energy E
polymer, silica surface ENERGY E
surfacewith the interfacial contact area A of bituminous matter polymkeric substance/silicon dioxide, calculate interfacial energy γ according to the following formula
int:
γ
int＝(E
surface+E
polymer-E
total)/2A。
Concrete operations are:
Molecular Dynamics Calculation is run by discovery (Discover) module in MaterialStudio software, wherein temperature is set as 273.15K, assemblage selects canonical (NVT) assemblage, keep the population of bituminous matter polymkeric substance/silicon dioxide interface model system, volume and temperature-resistant, bituminous matter polymkeric substance/silicon dioxide interface model system is arranged in the heating bath environment of Anderson thermostat, the molecular dynamics time is 100ps, time step is 0.5fs, INTERFACE MODEL after dynamics calculation completes as shown in Figure 9, the energy exported in operational process and temperature curve are as shown in FIG. 10 and 11, the gross energy E of bituminous matter polymkeric substance/silicon dioxide interface model is first obtained with the setting/energy option found in (Discover) module
total, then under dividing the prerequisite that writes on and remove silica surface and remove bituminous matter polymkeric substance, obtain the ENERGY E of bituminous matter polymer surfaces
polymerwith the ENERGY E of silica surface
surface, afterwards according to above formula calculate bituminous matter/silicon dioxide interface 0 DEG C, box is of a size of
under interfacial energy γ
intbe 43.28 × 10
?3j/m
2, quantitative measuring and calculating can be completed.
Embodiment 2
In the present embodiment, by MaterialStudio Software on Drawing C in step (2)
64h
52s
2molecular structure as repetitive, choose 2 repetitives by consulting standard bond distance and the geometric configuration of bond angle to structure arranges, design temperature is 271.15K, and target density is 0.772g/cm
3and molecular dimension is changed into surpass born of the same parents with the silicon dioxide that records in step (1) measure-alike, utilize noncrystalline cell (AmorphousCell) module to set up bituminous matter polymer mold and utilize discovery (Discover) module to carry out energy minimization.Step (4) setting assemblage temperature is identical with step (2), bituminous matter polymkeric substance/silicon dioxide interface the model constructed by step (3) is made to be in canonical ensemble, the time of setting operation molecular dynamics is 90ps and corresponding step-length is 0.3fs, treat that bituminous matter polymkeric substance/silicon dioxide interface model reaches balance, the molecule being atomistic simulation research by deterministic force field model optimizes the electromotive force condensed phase field of force, assemblage is NVT assemblage, select Anderson temperature control mechanism, the molecular dynamics method of Wei Erlai integral algorithm is utilized to calculate the gross energy E of this bituminous matter polymkeric substance/silicon dioxide interface model
total, bituminous matter polymeric energy E
polymer, silica surface ENERGY E
surfacewith the interfacial contact area A of bituminous matter polymkeric substance/silicon dioxide, calculate interfacial energy γ according to the following formula
int:
γ
int＝(E
surface+E
polymer-E
total)/2A。
Other step is identical with embodiment 1.
Embodiment 3
In the present embodiment, by MaterialStudio Software on Drawing C in step (2)
64h
52s
2molecular structure as repetitive, choose 4 repetitives by consulting standard bond distance and the geometric configuration of bond angle to structure arranges, design temperature is 275.15K, and target density is 0.842g/cm
3and molecular dimension is changed into surpass born of the same parents with the silicon dioxide that records in step (1) measure-alike, utilize noncrystalline cell (AmorphousCell) module to set up bituminous matter polymer mold and utilize discovery (Discover) module to carry out energy minimization.Step (4) setting assemblage temperature is identical with step (2), bituminous matter polymkeric substance/silicon dioxide interface the model constructed by step (3) is made to be in canonical ensemble, the time of setting operation molecular dynamics is 100ps and corresponding step-length is 0.5fs, treat that bituminous matter polymkeric substance/silicon dioxide interface model reaches balance, the molecule being atomistic simulation research by deterministic force field model optimizes the electromotive force condensed phase field of force, assemblage is NVT assemblage, select Anderson temperature control mechanism, the molecular dynamics method of Wei Erlai integral algorithm is utilized to calculate the gross energy E of this bituminous matter polymkeric substance/silicon dioxide interface model
total, bituminous matter polymeric energy E
polymer, silica surface ENERGY E
surfacewith the interfacial contact area A of bituminous matter polymkeric substance/silicon dioxide, calculate interfacial energy γ according to the following formula
int:
γ
int＝(E
surface+E
polymer-E
total)/2A。
Other step is identical with embodiment 1.
Molecular Dynamics method involved in above-described embodiment belongs to conventional method, can be performed by setting, the direct computing of select command in MaterialStudio software, intention of the present invention is applied in the calculating of bituminous matter and silicon dioxide interface energy, does not therefore make detailed explanation to Molecular Dynamics method.
Claims (3)
1., based on the bituminous matter of molecular dynamics and an evaluation method for silicon dioxide interface energy, it is characterized in that being made up of following steps:
(1) silicon dioxide super cell is set up
The structure of three dimensional silica structure cell is imported by the Observation Blocks of MaterialStudio software, rived from 001 crystal face, silicon atom in acquisition local area and oxygen atom are also that the molecule of its specified atom modeling effort optimizes the electromotive force condensed phase field of force, remove the chemical bond between silicon atom and oxygen atom, utilize and find that module carries out energy minimization, build silicon dioxide and surpass born of the same parents' model and the super born of the same parents' size of record;
(2) with C
64h
52s
2for repetitive sets up bituminous matter polymkeric substance
Utilize MaterialStudio Software on Drawing C
64h
52s
2molecular structure by consulting standard bond distance and the geometric configuration of bond angle to structure arranges, design temperature is 271.15 ~ 275.15K, and target density is 0.772 ~ 0.912g/cm
3, and the super born of the same parents' size recorded in molecular dimension being changed into step (1), utilize noncrystalline cell module to set up bituminous matter polymer mold and utilize discovery module to carry out energy minimization;
(3) bituminous matter polymkeric substance/silicon dioxide interface model is built
Utilize set up bituminous matter polymer mold that step (2) obtains by layer function and the silicon dioxide that step (1) obtains of MaterialStudio software to surpass born of the same parents' model and set up Rotating fields thus form bituminous matter polymkeric substance/silicon dioxide interface model, add vacuum layer on the bituminous matter polymkeric substance top of this INTERFACE MODEL;
(4) interfacial energy calculates
Setting assemblage temperature is identical with step (2), bituminous matter polymkeric substance/silicon dioxide interface the model constructed by step (3) is made to be in canonical ensemble, the time of setting operation molecular dynamics is 90 ~ 100ps and corresponding step-length is 0.3 ~ 0.5fs, treat that bituminous matter polymkeric substance/silicon dioxide interface model energy reaches balance, utilize Molecular Dynamics method to calculate the gross energy E of this bituminous matter polymkeric substance/silicon dioxide interface model
total, bituminous matter polymer surfaces energy E
polymer, silica surface ENERGY E
surfacewith the interfacial contact area A of bituminous matter polymkeric substance/silicon dioxide, calculate interfacial energy γ according to the following formula
int:
γ
int＝(E
surface+E
polymer-E
total)/2A。
2. the evaluation method of the bituminous matter based on molecular dynamics according to claim 1 and silicon dioxide interface energy, what it is characterized in that step (3) sets up Rotating fields specifically: the bituminous matter polymer mold that copy step (2) obtains and the silicon dioxide that step (1) obtains surpass the surface of born of the same parents' model, are translated into Rotating fields afterwards.
3. the evaluation method of the bituminous matter based on molecular dynamics according to claim 1 and silicon dioxide interface energy, it is characterized in that step (4) concrete methods of realizing is: the discovery module in MaterialStudio software is to run Molecular Dynamics Calculation, select canonical ensemble, setting assemblage temperature is identical with step (2), the time of setting operation molecular dynamics is 90 ~ 100ps and corresponding step-length is 0.3 ~ 0.5fs, treat that bituminous matter polymkeric substance/silicon dioxide interface model energy reaches balance, utilize and find that module calculates the gross energy E of this bituminous matter polymkeric substance/silicon dioxide interface model
total, bituminous matter polymer surfaces energy E
polymer, silica surface ENERGY E
surfacewith the interfacial contact area A of bituminous matter polymkeric substance/silicon dioxide, calculate interfacial energy γ according to the following formula
int:
γ
int＝(E
surface+E
polymer-E
total)/2A。
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Cited By (11)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN106326668A (en) * | 2016-08-31 | 2017-01-11 | 招商局重庆交通科研设计院有限公司 | Computer simulation based method for evaluating interaction of asphalt and mineral powder |
| CN108416185A (en) * | 2018-02-09 | 2018-08-17 | 长沙理工大学 | A kind of research method of modified pitch mechanism of modification |
| JP2018189518A (en) * | 2017-05-08 | 2018-11-29 | 住友ゴム工業株式会社 | Simulation method of high polymer material |
| CN110910965A (en) * | 2019-11-15 | 2020-03-24 | 东南大学 | Method for screening rubber particle surface activation technology based on molecular dynamics |
| CN111161808A (en) * | 2020-01-15 | 2020-05-15 | 长安大学 | Asphalt mixture water damage resistance evaluation method based on molecular dynamics |
| CN111505253A (en) * | 2020-03-25 | 2020-08-07 | 东南大学 | Evaluation method for distribution uniformity of regenerant in aged asphalt |
| CN111721693A (en) * | 2020-07-07 | 2020-09-29 | 东南大学 | Asphalt anti-aging performance evaluation method based on molecular dynamics simulation |
| CN112216349A (en) * | 2020-10-13 | 2021-01-12 | 中国民航大学 | Method for constructing rigid asphaltene molecular structure in dissipative particle dynamics simulation |
| CN113504154A (en) * | 2021-04-30 | 2021-10-15 | 武汉理工大学 | Method, system, device and storage medium for determining hydrophilicity and hydrophobicity of metal sulfide ore |
| WO2022061485A1 (en) * | 2020-09-22 | 2022-03-31 | Rhodia Operations | Molecular dynamics method for simulating microstructure interface formation of silica and silanes |
| WO2022068158A1 (en) * | 2020-09-29 | 2022-04-07 | 华南理工大学 | Molecular dynamics evaluation method for adhesion between asphalt-aggregate based on emulsifier |
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| CN106326668A (en) * | 2016-08-31 | 2017-01-11 | 招商局重庆交通科研设计院有限公司 | Computer simulation based method for evaluating interaction of asphalt and mineral powder |
| JP2018189518A (en) * | 2017-05-08 | 2018-11-29 | 住友ゴム工業株式会社 | Simulation method of high polymer material |
| CN108416185B (en) * | 2018-02-09 | 2022-04-26 | 长沙理工大学 | Method for researching modified asphalt modification mechanism |
| CN108416185A (en) * | 2018-02-09 | 2018-08-17 | 长沙理工大学 | A kind of research method of modified pitch mechanism of modification |
| CN110910965A (en) * | 2019-11-15 | 2020-03-24 | 东南大学 | Method for screening rubber particle surface activation technology based on molecular dynamics |
| CN110910965B (en) * | 2019-11-15 | 2023-07-18 | 东南大学 | Method for screening rubber particle surface activation technology based on molecular dynamics |
| CN111161808A (en) * | 2020-01-15 | 2020-05-15 | 长安大学 | Asphalt mixture water damage resistance evaluation method based on molecular dynamics |
| CN111161808B (en) * | 2020-01-15 | 2023-03-21 | 长安大学 | Asphalt mixture water damage resistance evaluation method based on molecular dynamics |
| CN111505253A (en) * | 2020-03-25 | 2020-08-07 | 东南大学 | Evaluation method for distribution uniformity of regenerant in aged asphalt |
| CN111721693A (en) * | 2020-07-07 | 2020-09-29 | 东南大学 | Asphalt anti-aging performance evaluation method based on molecular dynamics simulation |
| WO2022061485A1 (en) * | 2020-09-22 | 2022-03-31 | Rhodia Operations | Molecular dynamics method for simulating microstructure interface formation of silica and silanes |
| WO2022068158A1 (en) * | 2020-09-29 | 2022-04-07 | 华南理工大学 | Molecular dynamics evaluation method for adhesion between asphalt-aggregate based on emulsifier |
| CN112216349A (en) * | 2020-10-13 | 2021-01-12 | 中国民航大学 | Method for constructing rigid asphaltene molecular structure in dissipative particle dynamics simulation |
| CN113504154A (en) * | 2021-04-30 | 2021-10-15 | 武汉理工大学 | Method, system, device and storage medium for determining hydrophilicity and hydrophobicity of metal sulfide ore |
| CN113504154B (en) * | 2021-04-30 | 2023-12-12 | 武汉理工大学 | Method, system, device and storage medium for determining hydrophilicity and hydrophobicity of metal sulfide ore |
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