CN104156495A - Method for establishing T-shaped, pi-shaped and swallow-tail-shaped three-component parents molecule coarse graining model on mesoscale - Google Patents
Method for establishing T-shaped, pi-shaped and swallow-tail-shaped three-component parents molecule coarse graining model on mesoscale Download PDFInfo
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Abstract
The invention discloses a method for establishing a T-shaped, pi-shaped and swallow-tail-shaped three-component parents molecule coarse graining model on mesoscale. The method comprises the following steps of establishing a main chain in the coarse graining model, establishing side chains and even branch chains in the coarse graining model, exerting periodic boundary conditions, and repeatedly stacking parents molecules until the system density reaches to 3.0 in a simulation system. By means of the method, an initial simulation state with a three-component parents molecule of a special topological structure can be established, and a foundation is laid for the self-assembling process.
Description
Technical field
The present invention relates to field of computer technology, be specifically related to a kind of method of building T shape, π shape and swallow-tail form three component parents molecule Coarse grained models on meso-scale.
Background technology
Tail chain that so-called three component parents molecules are made up of different chemical, rod shaped liquid crystal primitive, side chain even side chain form.There are three component parents molecules of non-linear topological structure, as T shape, π shape, swallow-tail form etc., belong to novel functional non-linear parents' molecule, due to its novel self-assembled structures and industrial use widely, laser as controlled in display, sensitive fluid and semiconductor have attracted to pay close attention to widely.In these liquid crystal systems, the cooperative effect of entropy incompatibility and chemical bonding constraint, and anisotropy between rod shaped liquid crystal primitive interacts and the unmatched coupling of conformational entropy can significantly improve complicacy and the polytrope of meso-scale phase structure.Although experimentally found a series of abundant self-assembled supermolecular structures of three component parents molecules, the sign of structure is only confined to X ray spread out result and projection Electronic Speculum pattern, and other instant morphology characterization of molecular level is difficult to utilize existing laboratory facilities to observe.Computer simulation, as the Supplementary Study instrument of experiment, has significant application value aspect this system self assembly behavior of study.
Classical computer simulation method is paid close attention to the atom details of micro-scale, but three component parents molecules belong to liquid crystal category, its self assembly behavior occurs in meso-scale, and the full atomic model that therefore comprises all CONSTRUCTED SPECIFICATION obviously can not meet the requirement of observing self assembly behavior.Therefore; we adopt Dissipative Particle Dynamics method (Dissipative Particle Dynamics; DPD); several fragment coarse grain in several molecules or even macromolecular chain on micro-scale can be changed into a particle in DPD model; can either embody like this complex topology structure of three component parents molecules; also can distinguish the molecular components of different chemical structures; can utilize the Coarse grained model successfully building further explore and the physical problem on meso-scale is discussed, as self assembly and microphase-separated etc. simultaneously.
Summary of the invention
Technical matters to be solved by this invention is to provide a kind of method of building T shape, π shape and swallow-tail form three component parents molecule Coarse grained models on meso-scale.Can utilize the Coarse grained model successfully building further explore and the physical problem on meso-scale is discussed, as self assembly and microphase-separated etc.
The technical solution used in the present invention is to provide a kind of method of building T shape, π shape and swallow-tail form three component parents molecule Coarse grained models on meso-scale, comprises the steps:
1) optional a bit as initial initial point in simulated system, represent the end group particle of Coarse grained model main chain, build main chain taking equilibrium distance (0.7) between particle barycenter as spacing along Z axis positive dirction, after building completes, give and represent that the different attribute of the coarse particle of liquid crystal unit and tail chain is to distinguish the molecular components of different chemical structures;
2) there is the building and will depend on the circumstances of three component parents molecular side chain parts of special topological structure,
A) for T shape molecule, first to find the grafting particle in main chain centre position, build side chain along Y-axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing, until side chain terminal particle occurs.Then give the particle property that side chain is different from other two kinds of components.
B) for π shape molecule, first find one end grafting particle that is arranged in main chain and represents rod shaped liquid crystal primitive, build a wherein side chain along Y-axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing, then find the other end grafting particle of rod shaped liquid crystal primitive, build another side chain taking equilibrium distance (0.7) between particle barycenter as spacing along Y-axis positive dirction equally, after having built, give the particle property that side chain is different from other two kinds of molecular components.
C) for swallow-tail form molecule, in the building method of side chain and b, π shape molecule is in full accord, first find one end grafting particle that is arranged in main chain and represents rod shaped liquid crystal primitive, build wherein a side chain along Y-axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing until side chain terminal particle occurs.Then find the other end grafting particle of rod shaped liquid crystal primitive, build another side chain along Y-axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing equally, until side chain terminal particle occurs.After having built, give the particle property that side chain particle is different from other two kinds of molecular components.
The building method of side chain is, first finds the side chain that is positioned at rod shaped liquid crystal unit header, then finds (n+1) individual grafting particle reciprocal on side chain, builds side chain to a n particle along Z axis negative direction taking equilibrium distance (0.7) between particle barycenter as spacing.Then find the side chain that is positioned at rod shaped liquid crystal unit tail, then find (n+1) individual grafting particle reciprocal on side chain, build another article of side chain to a n particle along Z axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing.Give all side chain particles the particle property identical with side chain.
3), in model construction process, all particles meet periodic boundary condition;
4) repeat above process until system density reaches 3.0.
Effect of the present invention has been to provide a kind of method of building T shape, π shape and swallow-tail form three component parents molecule Coarse grained models on meso-scale; can utilize the Coarse grained model successfully building further explore and the physical problem on meso-scale is discussed, as self assembly and microphase-separated etc.
Brief description of the drawings
Fig. 1 is that tail chain is 1 coarse particle, and liquid crystal cells is 3 coarse particles, and side chain is the Coarse grained model of the T shape three component parents molecules of 3 coarse particles.
Fig. 2 is that tail chain is 1 coarse particle, and liquid crystal cells is 3 coarse particles, and two side chains are respectively the Coarse grained model of the π shape three component parents molecules of 3 coarse particles.
Fig. 3 is that tail chain is 1 coarse particle, and liquid crystal cells is 3 coarse particles, and two side chains are respectively 4 coarse particles, two side chains and are respectively the Coarse grained model of the swallow-tail form three component parents molecules of 2 coarse particles.
Embodiment
Below in conjunction with drawings and Examples, the present invention is further illustrated.
Embodiment 1
The structure of T shape three component parents molecule Coarse grained model C1R3L3
1) building of main chain: optional a bit as initial initial point in simulated system, represent the end group particle C1 of Coarse grained model main chain, build main chain along Z axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing until C5 particle occurs, then give the C particle attribute different with R particle that represents liquid crystal unit and tail chain;
2) building of side chain: first find the grafting particle R3 in main chain centre position, build side chain along Y-axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing, until side chain terminal particle L8 occurs.Then give the particle property that side chain is different from other two kinds of components.
3) all particles are applied to periodic boundary condition;
4) repeat above process until system density reaches 3.0.
Embodiment 2
The structure of π shape three component parents molecule Coarse grained model C1R3L3
1) building of main chain: optional a bit as initial initial point in simulated system, represent the end group particle C1 of Coarse grained model main chain, build main chain along Z axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing until C5 particle occurs, then give the C particle attribute different with R particle that represents liquid crystal unit and tail chain;
2) building of side chain: first find one end grafting particle R2 that is arranged in main chain and represents rod shaped liquid crystal primitive, build wherein a side chain along Y-axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing until side chain terminal particle L8 occurs.Then the other end grafting particle R4 that finds rod shaped liquid crystal primitive, builds another side chain along Y-axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing equally, until side chain terminal particle L11 occurs.After having built, give the particle property that side chain L particle is different from other two kinds of molecular components.
3) all particles are applied to periodic boundary condition;
4) repeat above process until system density reaches 3.0.
Embodiment 3
The structure of swallow-tail form three component parents molecule Coarse grained model C1R3L4L ' 2
1) building of main chain: optional a bit as initial initial point in simulated system, represent the end group particle C1 of Coarse grained model main chain, build main chain along Z axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing until C5 particle occurs, then give the C particle attribute different with R particle that represents liquid crystal unit and tail chain;
2) building of side chain: first find one end grafting particle R2 that is arranged in main chain and represents rod shaped liquid crystal primitive, build wherein a side chain along Y-axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing until side chain terminal particle L8 occurs.Then the other end grafting particle R4 that finds rod shaped liquid crystal primitive, builds another side chain along Y-axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing equally, until side chain terminal particle L11 occurs.After having built, give the particle property that side chain L particle is different from other two kinds of molecular components.
Building of side chain: first find the side chain that is positioned at rod shaped liquid crystal unit header, then find the 3rd grafting particle L7 reciprocal on side chain, build 2 particle L11 of side chain to the along Z axis negative direction taking equilibrium distance (0.7) between particle barycenter as spacing and occur.Then find the side chain that is positioned at rod shaped liquid crystal unit tail, then find the 3rd grafting particle L13 reciprocal on side chain, build 2 particle L16 of another article of side chain to the along Z axis positive dirction taking equilibrium distance (0.7) between particle barycenter as spacing.Give all side chain particles the particle property identical with side chain.
3) all particles are applied to periodic boundary condition;
4) repeat above process until system density reaches 3.0.
Claims (4)
1. a method that builds T shape, π shape and swallow-tail form three component parents molecule Coarse grained models on meso-scale, comprises the steps:
1) construction work of main chain in individual molecule;
2) construction work of side chain between even in individual molecule;
3) apply periodic boundary condition;
4), in simulated system, repeat stacking parents' molecule until system density reaches 3.0.
2. method according to claim 1, is characterized in that: tail chain is 1 coarse particle, and liquid crystal cells is 3 coarse particles, and side chain is the Coarse grained model of the T shape three component parents molecules of 3 coarse particles.
3. method according to claim 1, is characterized in that: tail chain is 1 coarse particle, and liquid crystal cells is 3 coarse particles, and two side chains are respectively the Coarse grained model of the π shape three component parents molecules of 3 coarse particles.
4. method according to claim 1; it is characterized in that: tail chain is 1 coarse particle; liquid crystal cells is 3 coarse particles, and two side chains are respectively 3 coarse particles, two side chains and are respectively the Coarse grained model of the swallow-tail form three component parents molecules of 2 coarse particles.
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| 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 |
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| Publication number | Priority date | Publication date | Assignee | Title |
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| 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 |
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Application publication date: 20141119 |