CN104156494A - Method for constructing rigid Janus nano particle for dissipation particle dynamics (DPD) simulation - Google Patents
Method for constructing rigid Janus nano particle for dissipation particle dynamics (DPD) simulation Download PDFInfo
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- CN104156494A CN104156494A CN201310180012.2A CN201310180012A CN104156494A CN 104156494 A CN104156494 A CN 104156494A CN 201310180012 A CN201310180012 A CN 201310180012A CN 104156494 A CN104156494 A CN 104156494A
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Abstract
The invention discloses a method for constructing a rigid Janus nano particle for dissipation particle dynamics (DPD) simulation. The method comprises the following steps that the shape of the Janus nano particle is determined; the size of the Janus nano particle is determined; the arrangement mode and the number density of DPD balls in the Janus nano particle are determined; an LAMMPS input script for constructing an identical nano particle is established; the LAMMPS script runs and the coordinates and types of all DPD balls in the identical nano particle are obtained; the types of the DPD balls in the identical nano particle are changed to convert the identical nano particle into the Janus nano particle. The Janus nano particle obtained through the method can be used for increasing capacities of various incompatible blend systems such as emulsion and foam, and can also be used for predicating self-package assemblies of various Janus nano particles with different interface properties, and a possible is provided for preparing a multifunctional material.
Description
Technical field
The present invention relates to polymer physics and calculate simulation field, be specifically related to a kind of construction method of the rigidity Janus nano particle for Dissipative Particle Dynamics (DPD) simulation.
Background technology
To be de Gennes put forward in the prize-winning report of the Nobel Prize in 1992 Janus nano particle concept, its representative be one to have that two kinds of different chemicals form or the colloidal particle of surface nature roughly the same time.By the suitable two-part surface nature of selection Janus nanosphere particle, make its part hydrophilic, amphiphilicity, this amphiphatic Janus nano particle just can equally be adsorbed on interface by image surface active agent molecule, and therefore amphiphatic Janus nano particle can be referred to as " surfactant granules " again.The desorption of this amphiphilic Janus of the making nano particle being determined by Janus nano particle build-in attribute on interface can will be far longer than the complete same nano particle under the same terms, the nano particle of molecules surfactant or grafting random copolymers.Therefore can predict that Janus nano particle can suppress not wish in incompatible polymer blends gathering and the alligatoring of generation, stablize micro emulsion or foam.Janus nano particle, except can the incompatible co-mixing system of increase-volume, can also form hyperstructure as construction unit (building blocks) self assembly.For example, Janus nanosphere just has abundant self assembly behavior in aqueous solution, when solution concentration is smaller, forms the aggregation of different size and shape.And in body, can there is microphase-separated self assembly and form various Jie and see phase in Janus nanosphere, as spherical micelle, smectic phase.
Dissipative Particle Dynamics (DPD) analogy method is a kind of brand-new computer modeling technique growing up in eighties of last century the early 1990s, is suitable for the complex fluid dynamic behavior on meso-scale to study.In a way, DPD can be considered to and a coarse molecular dynamics simulation with the heating bath coupling of momentum conservation character.This analogue technique is in the interaction based between " soft ball ".The introducing of soft gesture allows simulation under the large large step-length of system, to move the longer time, thereby met Jie who studies, sees spatial and temporal scales requirement.In addition, in DPD, by the heating bath forming that intercouples of dissipative force and random force, guaranteed that momentum conservation so DPD are applicable to the process that Study of Fluid dynamics works very much, as the phase separation of polymer blends.
Summary of the invention
Technical matters to be solved by this invention is to provide a kind of construction method of the rigidity Janus nano particle for Dissipative Particle Dynamics (DPD) simulation, the Janus nano particle that builds gained can be used for the various inconsistent co-mixing systems of increase-volume, as emulsion, foam etc., can also, for predicting the self-assembled structures of various different interfacial property Janus nano particles, for preparing multifunctional material, provide a kind of possibility.
The technical solution used in the present invention is to provide a kind of construction method of the rigidity Janus nano particle for Dissipative Particle Dynamics (DPD) simulation, comprises the steps:
(1) determine the shape of Janus nano particle;
(2) determine the size of Janus nano particle;
(3) determine arrangement mode and the number density of DPD pearl in Janus nano particle;
(4) create and build the full input of the LAMMPS with nano particle script;
(5) move LAMMPS script and obtain full coordinate and kind with each DPD pearl in nano particle;
(6) change makes it be transformed into Janus nano particle with the kind of DPD pearl in nano particle entirely.
Preferably, the shape of Janus nano particle is optional.
Preferably, the design of Janus nano particle interphase is optional.
Preferably, the arrangement mode of the DPD pearl in Janus nano particle is optional.
Preferably, the structure of Janus nano particle is realized based on LAMMPS software.
Effect of the present invention is by a kind of construction method of the rigidity Janus nano particle for Dissipative Particle Dynamics (DPD) simulation is provided, the Janus nano particle that builds gained can be used for the various inconsistent co-mixing systems of increase-volume, as emulsion, foam etc., can also, for predicting the self-assembled structures of various different interfacial property Janus nano particles, for preparing multifunctional material, provide a kind of possibility.
Accompanying drawing explanation
Fig. 1 is that radius is R
s=2.0r
cjanus nanosphere;
Fig. 2 is the arrangement mode of amphiphilic Janus nanosphere on polymer blends phase interface;
Fig. 3 is that bottom surface radius is R
c1=1.2, length is L
c1=8 nanometer rods;
Fig. 4 is the smectic phase that the polymer blends that contains nanometer rods forms.
Embodiment
Below in conjunction with drawings and Examples, to of the present invention, be further illustrated.
Embodiment 1
The structure of Janus nanosphere and the grappling on polymer blends phase interface thereof
(1) setting Janus nanosphere radius is R
s=2.0r
c, in Janus nanosphere, DPD pearl is arranged according to face-centered cubic (FCC), and number density is fixed as 10;
(2) create the script with LAMMPS software building Janus nanosphere;
(3) with the script in LAMMPS running software (2), the nano particle obtaining is repartitioned to the kind of DPD pearl according to z axial coordinate, as z axial coordinate is greater than 0 DPD pearl kind, is numbered 0, z axial coordinate and is less than or equal to 0 DPD pearl kind and is numbered 1.
Embodiment 2
The structure of Janus nanometer rods and in the self assembly of polymer blends
(1) setting Janus nanometer rods bottom surface radius is R
c1=1.2, length is L
c1=8.In Janus nanometer rods, DPD pearl is arranged according to face-centered cubic (FCC), and number density is fixed as 10;
(2) create the script by LAMMPS software building Janus nanometer rods;
(3) with the script in LAMMPS running software (2), the nano particle obtaining is repartitioned to the kind of DPD pearl according to z axial coordinate, as z axial coordinate is greater than 0 DPD pearl kind, is numbered 0, z axial coordinate and is less than or equal to 0 DPD pearl kind and is numbered 1.
Although describe the present invention in conjunction with preferred embodiment, but the present invention is not limited to above-described embodiment, be to be understood that the claims in the present invention have summarized scope of the present invention, under the guiding of the present invention's design, it should be appreciated by one skilled in the art that, certain change that various embodiments of the present invention scheme is carried out all will be covered by the spirit and scope of claims of the present invention.
Claims (5)
1. a construction method for the rigidity Janus nano particle of simulating for Dissipative Particle Dynamics (DPD), comprises the steps:
(1) determine the shape of Janus nano particle;
(2) determine the size of Janus nano particle;
(3) determine arrangement mode and the number density of DPD pearl in Janus nano particle;
(4) create and build the full input of the LAMMPS with nano particle script;
(5) move LAMMPS script and obtain full coordinate and kind with each DPD pearl in nano particle;
(6) change makes it be transformed into Janus nano particle with the kind of DPD pearl in nano particle entirely.
2. construction method according to claim 1, is characterized in that: the shape of Janus nano particle is optional.
3. construction method according to claim 1, is characterized in that: the design of Janus nano particle interphase is optional.
4. construction method according to claim 1, is characterized in that: the arrangement mode of the DPD pearl in Janus nano particle is optional.
5. construction method according to claim 1, is characterized in that: the structure of Janus nano particle is realized based on LAMMPS software.
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Cited By (7)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN105138744A (en) * | 2015-08-07 | 2015-12-09 | 长春理工大学 | Dissipative particle dynamics simulation method for grinding liquid particle characteristics |
| CN108520156A (en) * | 2018-04-17 | 2018-09-11 | 中国科学院化学研究所 | A kind of model building method of Dissipative Particle Dynamics research Janus nanosphere interface arrangements |
| CN109686409A (en) * | 2019-02-01 | 2019-04-26 | 华南理工大学 | A kind of research of Dissipative Particle Dynamics comprising can break chemical bonds carrier micelle drug release process analogy method |
| CN110517733A (en) * | 2019-09-11 | 2019-11-29 | 江西省科学院能源研究所 | A kind of construction method in the surfactant solution Dissipative Particle Dynamics field of force |
| CN111483976A (en) * | 2020-04-26 | 2020-08-04 | 南通大学 | Preparation method of novel patterned nanostructure based on special-shaped double-cylinder array |
| CN111498798A (en) * | 2020-04-26 | 2020-08-07 | 南通大学 | Preparation method of ordered microstructure based on array-limited self-assembly |
| CN113905982A (en) * | 2019-03-15 | 2022-01-07 | 沙特阿拉伯石油公司 | Batch synthesis of JANUS nanomaterials |
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2013
- 2013-05-15 CN CN201310180012.2A patent/CN104156494A/en active Pending
Cited By (11)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN105138744A (en) * | 2015-08-07 | 2015-12-09 | 长春理工大学 | Dissipative particle dynamics simulation method for grinding liquid particle characteristics |
| CN105138744B (en) * | 2015-08-07 | 2018-02-02 | 长春理工大学 | A kind of Dissipative Particle Dynamics Simulation method of lapping liquid particle characteristics |
| CN108520156A (en) * | 2018-04-17 | 2018-09-11 | 中国科学院化学研究所 | A kind of model building method of Dissipative Particle Dynamics research Janus nanosphere interface arrangements |
| CN108520156B (en) * | 2018-04-17 | 2020-04-14 | 中国科学院化学研究所 | Model construction method for studying Janus nanosphere interface arrangement through dissipative particle dynamics |
| CN109686409A (en) * | 2019-02-01 | 2019-04-26 | 华南理工大学 | A kind of research of Dissipative Particle Dynamics comprising can break chemical bonds carrier micelle drug release process analogy method |
| CN109686409B (en) * | 2019-02-01 | 2020-08-18 | 华南理工大学 | Simulation method of drug release process of drug-loaded micelle containing cleavable chemical bond |
| CN113905982A (en) * | 2019-03-15 | 2022-01-07 | 沙特阿拉伯石油公司 | Batch synthesis of JANUS nanomaterials |
| CN110517733A (en) * | 2019-09-11 | 2019-11-29 | 江西省科学院能源研究所 | A kind of construction method in the surfactant solution Dissipative Particle Dynamics field of force |
| CN110517733B (en) * | 2019-09-11 | 2020-05-08 | 江西省科学院能源研究所 | Method for constructing dissipative particle dynamic force field |
| CN111483976A (en) * | 2020-04-26 | 2020-08-04 | 南通大学 | Preparation method of novel patterned nanostructure based on special-shaped double-cylinder array |
| CN111498798A (en) * | 2020-04-26 | 2020-08-07 | 南通大学 | Preparation method of ordered microstructure based on array-limited self-assembly |
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Application publication date: 20141119 |