CN110010207B - Molecular dynamics method for measuring bending stiffness of monolayer molybdenum disulfide - Google Patents
Molecular dynamics method for measuring bending stiffness of monolayer molybdenum disulfide Download PDFInfo
- Publication number
- CN110010207B CN110010207B CN201910276587.1A CN201910276587A CN110010207B CN 110010207 B CN110010207 B CN 110010207B CN 201910276587 A CN201910276587 A CN 201910276587A CN 110010207 B CN110010207 B CN 110010207B
- Authority
- CN
- China
- Prior art keywords
- molybdenum disulfide
- model
- flat
- molecular
- layer
- 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.)
- Active
Links
- 238000005452 bending Methods 0.000 title claims abstract description 76
- CWQXQMHSOZUFJS-UHFFFAOYSA-N molybdenum disulfide Chemical compound S=[Mo]=S CWQXQMHSOZUFJS-UHFFFAOYSA-N 0.000 title claims abstract description 70
- 239000002356 single layer Substances 0.000 title claims abstract description 70
- 229910052982 molybdenum disulfide Inorganic materials 0.000 title claims abstract description 67
- 238000000034 method Methods 0.000 title claims abstract description 40
- 238000000329 molecular dynamics simulation Methods 0.000 title claims abstract description 27
- 238000004364 calculation method Methods 0.000 claims abstract description 20
- 238000013507 mapping Methods 0.000 claims abstract description 12
- 239000010410 layer Substances 0.000 claims description 27
- 238000005381 potential energy Methods 0.000 claims description 15
- 125000004429 atom Chemical group 0.000 claims description 13
- ZOKXTWBITQBERF-UHFFFAOYSA-N Molybdenum Chemical group [Mo] ZOKXTWBITQBERF-UHFFFAOYSA-N 0.000 claims description 10
- 229910052750 molybdenum Inorganic materials 0.000 claims description 6
- 125000004434 sulfur atom Chemical group 0.000 claims description 5
- 238000005094 computer simulation Methods 0.000 claims description 4
- 238000005457 optimization Methods 0.000 claims description 4
- 229910052717 sulfur Inorganic materials 0.000 claims description 4
- 230000003993 interaction Effects 0.000 claims description 3
- 238000012805 post-processing Methods 0.000 claims description 3
- 230000000694 effects Effects 0.000 abstract description 8
- 230000005476 size effect Effects 0.000 abstract description 8
- 239000002086 nanomaterial Substances 0.000 abstract description 5
- 239000000463 material Substances 0.000 description 8
- OKTJSMMVPCPJKN-UHFFFAOYSA-N Carbon Chemical compound [C] OKTJSMMVPCPJKN-UHFFFAOYSA-N 0.000 description 4
- 238000011160 research Methods 0.000 description 4
- BWGNESOTFCXPMA-UHFFFAOYSA-N Dihydrogen disulfide Chemical compound SS BWGNESOTFCXPMA-UHFFFAOYSA-N 0.000 description 3
- NINIDFKCEFEMDL-UHFFFAOYSA-N Sulfur Chemical compound [S] NINIDFKCEFEMDL-UHFFFAOYSA-N 0.000 description 3
- 238000011161 development Methods 0.000 description 3
- 238000010586 diagram Methods 0.000 description 3
- 238000002474 experimental method Methods 0.000 description 3
- 239000011733 molybdenum Substances 0.000 description 3
- 239000011593 sulfur Substances 0.000 description 3
- 239000002041 carbon nanotube Substances 0.000 description 2
- 229910021393 carbon nanotube Inorganic materials 0.000 description 2
- 238000013461 design Methods 0.000 description 2
- 229910021389 graphene Inorganic materials 0.000 description 2
- 238000005259 measurement Methods 0.000 description 2
- 238000004458 analytical method Methods 0.000 description 1
- 238000013459 approach Methods 0.000 description 1
- 230000009286 beneficial effect Effects 0.000 description 1
- 238000006243 chemical reaction Methods 0.000 description 1
- 230000007423 decrease Effects 0.000 description 1
- 229920002521 macromolecule Polymers 0.000 description 1
- 238000012067 mathematical method Methods 0.000 description 1
- 238000010297 mechanical methods and process Methods 0.000 description 1
- 238000012821 model calculation Methods 0.000 description 1
- 238000004869 quantum mechanical method Methods 0.000 description 1
- 230000005610 quantum mechanics Effects 0.000 description 1
- 239000004065 semiconductor Substances 0.000 description 1
- 238000004088 simulation Methods 0.000 description 1
- 238000007619 statistical method Methods 0.000 description 1
Images
Abstract
The invention provides a molecular dynamics method for measuring bending stiffness of monolayer molybdenum disulfide, belonging to the technical field of calculation of two-dimensional nano materials. Firstly establishing a flat plate structure model of a single-layer molybdenum disulfide molecule with required size, then mapping the flat plate structure with the size into tubular structure models with different curvatures by a coordinate mapping method, then applying circumferential constraint on the tubular structure models to ensure that the configuration constraint of the tubular structure models is under the inherent curvature after mapping, counting the strain energy density of the models under the different curvatures by molecular dynamics simulation, making a strain energy density and curvature square curve graph, and taking the curvature of the tubular structure model less than 0.1nm‑1The bending stiffness is obtained by fitting the small deformation region. Through calculating several groups of models with different characteristic sizes bending at different boundaries, the results show that the boundary effect of different bending rigidity change trends of the single-layer molybdenum disulfide when bending along different boundaries and the size effect of gradually consistent bending rigidity along with the increase of the characteristic sizes.
Description
Technical Field
The invention belongs to the technical field of calculation of two-dimensional nano materials, and relates to a numerical method for measuring bending stiffness of single-layer molybdenum disulfide by molecular dynamics simulation.
Background
So-called generation material, generation equipment. The development of material science is the basis and driving force of modern scientific development, and has extremely important significance. The carbon nano tube and the graphene are used as revolutionary super materials, and have excellent mechanical properties and the like, so that the carbon nano tube and the graphene are widely applied to the fields of biomedicine, aerospace, aviation and the like. But they have limited their use in devices such as integrated circuits due to their lack of corresponding bandgap structures. Single layer molybdenum disulfide (MoS)2) Due to the special band gap structure and the semiconductor characteristics, the material has great potential in the application of integrated circuits and photoelectric devices. And the safe service of the equipment and the material is closely related to the mechanical property and the deformation behavior of the equipment and the material.
The method has the advantages that the effective measurement of the bending performance of the monolayer molybdenum disulfide plays a key role in the design and application of the monolayer molybdenum disulfide in a two-dimensional nanometer flexible device, and the research on the bending performance of the monolayer molybdenum disulfide is less at present, so that the research on the bending mechanical property of the monolayer molybdenum disulfide is particularly important. In addition, for the nano-scale material, the characteristics of the nano-scale material different from the performance of the macro-scale material are caused by boundary effect, size effect and the like, and the design and preparation of the material are also greatly influenced. Moreover, a great deal of data show that the properties of the single-layer molybdenum disulfide at the armchair-type and zigzag-type boundaries are different (Nanotechnology,2015,26(18):185705), and therefore, the exploration of the boundary effect and size effect of the single-layer molybdenum disulfide is also important.
Currently, methods for studying nanomaterials include experimental methods, quantum mechanical methods, molecular mechanical methods, and molecular kinetic methods. Experimental methods there are great challenges to conducting experiments at the nanoscale due to limitations of experimental equipment and complex operation. The quantum mechanics-based calculation method is also limited by the scale, the number of molecules which can be calculated is limited, and the calculation is difficult for systems such as macromolecules and the like. Molecular dynamics simulation is widely applied as a means and a method for effectively researching the 'microscopic world'. Based on the research background and the method, the bending stiffness of the monolayer disulfide is effectively measured based on a molecular dynamics method, and the calculation result shows the boundary effect and the size effect of the bending property of the monolayer molybdenum disulfide molecules, the bending stiffness of the monolayer disulfide molecules is different when the monolayer molybdenum disulfide molecules are bent along different boundaries, and the bending stiffness of the monolayer disulfide molecules gradually tends to be consistent along with the increase of the characteristic size.
Disclosure of Invention
The invention provides a method for measuring the bending property of monolayer molybdenum disulfide based on molecular dynamics simulation, which can effectively and accurately measure the bending stiffness of the monolayer molybdenum disulfide. In addition, the calculation result of the method shows the boundary effect and the size effect of the bending property of the single-layer molybdenum disulfide, which provides important theoretical reference for designing electronic components in micro-nano scale.
The technical scheme of the invention is as follows:
a molecular dynamics method for measuring bending stiffness of monolayer molybdenum disulfide comprises the following steps:
(1) the single-layer molybdenum disulfide is a plate-shaped molecular model with a sandwich-like structure and formed by three layers of atoms, wherein the upper layer and the lower layer are sulfur (S) atomic layers, and the middle layer is a molybdenum (Mo) atomic layer; dividing the flat molecular model into armchair-shaped edges according to the boundary characteristicsA boundary and a zigzag boundary; first a monolayer of molybdenum disulfide (MoS) of the desired size is established2) The flat plate molecular model is mapped into 5 tubular structure models with different curvatures by a coordinate mapping method (a mathematical method of coordinate conversion); dividing the single-layer molybdenum disulfide flat molecular model into a large-size flat molecular model and a small-size flat molecular model according to the size of the single-layer molybdenum disulfide flat molecular model, wherein the large-size flat molecular model is a flat molecular model with a bent edge of 30nm-50nm and is respectively mapped into tubular structures of 90 degrees, 180 degrees, 270 degrees and 360 degrees; the small-size flat molecular model is a flat molecular model with the bent edge of 5nm-25nm and is mapped into tubular structures of 15 degrees, 30 degrees, 45 degrees and 60 degrees respectively; respectively counting the total potential energy of the flat-plate molecular models with different sizes and the corresponding molecular models with the tubular structures under 5 different curvatures by a molecular dynamics method, and calculating the potential energy difference between the tubular models and the flat-plate models under the same size;
(2) based on the continuous medium mechanics theory, the bending stiffness D of the monolayer molybdenum disulfide is obtained from the strain energy delta U of the monolayer molybdenum disulfide, the strain energy is the potential energy difference counted by the molecular dynamics method, and the specific equation form is as follows:
wherein κ is the curvature of the bent tubular model; a is the real area of the flat plate molecular model of the single-layer molybdenum disulfide, and the surface area of the flat plate molecular model is used as the area of the flat plate molecular model under the assumption that the surface area of the flat plate molecular model before and after mapping is unchanged; making a curve of the strain energy density and the curvature square of the flat plate molecular model under each curvature through the relation, and utilizing the curvature smaller than 0.1nm-1The calculation result of the small deformation area is subjected to linear fitting, and 2 times of the slope of a fitting line is the bending rigidity of the current size model;
the molecular dynamics simulation described above is specifically as follows:
describing the interaction between single-layer molybdenum disulfide atoms by using open source software LAMMPS and Stillinger-Weber (SW) potential energy;
first, boundary conditions are applied to the computational model: (1) each molybdenum atom of the single-layer molybdenum disulfide middle layer mapped into the tubular shape is constrained on the inherent annular curvature after being mapped by adopting an annular constraint mode, and the axial direction of the single-layer molybdenum disulfide middle layer of the tubular shape is not constrained, and a centripetal force is similarly applied; (2) the sulfur atoms of the upper layer and the lower layer of the tubular single-layer molybdenum disulfide are not restricted, and the sulfur atoms are freely subjected to structural adjustment; (3) applying the constraint by using a spring, wherein one end of the spring is positioned at the center of the circle of the tubular structure model, and the other end of the spring is connected with molybdenum atoms, so that the molybdenum atoms can be adjusted only on the inherent curvature; (4) in addition, for boundary atoms of a non-bending side (the direction of a tube axis), constraint is carried out in the axial direction of the boundary atoms, so that the configuration of the boundary atoms does not generate torsional deformation in the optimization process;
then, performing energy minimization on the calculation model applying the boundary condition, and then performing a dynamic relaxation process, wherein NVT ensemble is adopted in the dynamic relaxation, and the temperature is controlled at 0.01K; outputting the total potential energy of the calculation model every 500 steps in the relaxation process; and (4) performing statistics and post-processing on the results to obtain the relation between the energy density and the curvature, and finally fitting to obtain the bending stiffness.
The invention has the beneficial effects that: according to the invention, the bending stiffness of the monolayer molybdenum disulfide molecule is obtained based on a molecular dynamics method, so that the difficulty and the cost brought by experimental measurement are avoided. And then, by calculating a plurality of groups of models with different characteristic sizes bending at different boundaries, a boundary effect and size effect curve of the bending behavior of the single-layer molybdenum disulfide molecule is given. The results show the boundary effect of different bending stiffness along different boundaries and the size effect of gradually consistent bending stiffness as the feature size increases.
Drawings
FIG. 1 is a schematic diagram of a computational model and principles. FIG. (a) is a schematic plane structure of a monolayer of molybdenum disulfide; figure (b) is a schematic perspective view of a single layer of molybdenum disulfide with tubular structures of different curvatures after coordinate mapping; FIG. c is a schematic diagram of the boundary conditions of the tubular model.
FIG. 2 is a graph of a method for fitting bending stiffness of models with different characteristic dimensions. Graph (b) is a plot of strain energy density versus curvature; plot (a) is a linear fit of the strain energy density to the square of curvature.
FIG. 3 is a graph showing the trend of the bending stiffness increasing with the feature size of each boundary.
FIG. 4 is a graph showing the trend of bending stiffness as the feature size of the bending boundary increases.
FIG. 5 is a graph of the trend of bending stiffness as the size of non-bending boundary features increases.
Detailed Description
The following describes the embodiments of the present invention with reference to the drawings and technical solutions.
The method adopts a molecular dynamics method to measure the bending stiffness of the monolayer molybdenum disulfide as a specific embodiment, so as to verify the effectiveness and feasibility of the method. The method comprises the following specific steps:
as shown in fig. 1(a), the monolayer of molybdenum disulfide is a plate-shaped molecular model with a sandwich-like structure formed by three layers of atoms, wherein the upper layer and the lower layer are sulfur (S) atoms, and the middle layer is a molybdenum (Mo) atomic layer. It can be divided into armchair type boundary and sawtooth type boundary according to its boundary characteristics. First, Matlab is used to build a single layer of molybdenum disulfide (MoS) of the desired size2) And (3) a flat plate molecule model, and then mapping the single-layer molybdenum disulfide flat plate structure with the size into 5 tubular structure models with different curvatures (the model with the large size (the size of the bent side is 30nm-50nm) is mapped into tubular structures with the lengths of 90, 180, 270 and 360 degrees as shown in the figure 1(b) respectively, and the model with the small size (the size of the bent side is 5nm-25 nm)) is mapped into tubular structures with the lengths of 15, 30, 45 and 60 degrees by a coordinate mapping method. The total potential energy of the tubular structure and the flat plate structure under the 5 different curvatures is respectively counted by a molecular dynamics method, and the potential energy difference between the tubular structure and the flat plate structure with the different curvatures is calculated.
Then, based on the continuous medium mechanics theory, the bending stiffness D of the monolayer molybdenum disulfide is obtained from the strain energy Δ U thereof (the strain energy here is the potential energy difference calculated by molecular dynamics). The specific equation is as follows:
wherein κ is the curvature of the bent tubular model; a is the real area of the flat plate molecular model of the monolayer molybdenum disulfide. The deformation involved in the invention is small deformation, and the surface area of the flat plate molecular model is used as the area of the flat plate molecular model on the assumption that the surface area of the flat plate molecular model before and after mapping is unchanged; making a curve of the strain energy density and the curvature square of the flat plate molecular model under each curvature through the relational expression, and utilizing the curvature smaller than 0.1nm-1The calculation result of the small deformation area is subjected to linear fitting, and 2 times of the slope of a fitting line is the bending rigidity of the current size model;
the details of the molecular dynamics simulation of the present invention are as follows: the molecular dynamics simulation used open source software LAMMPS. And the interaction between the molybdenum disulfide atoms of the monolayer is described by using the Stillinger-Weber (SW) potential energy. The molecular dynamics simulation firstly applies boundary conditions to a calculation model, and each molybdenum (Mo) atom mapped into a tubular single-layer molybdenum disulfide middle layer is constrained on the inherent curvature after being mapped in an annular constraint mode, while the upper and lower layers of sulfur (S) atoms are not constrained, so that the structure can be adjusted. In LAMMPS, a Spring command after secondary development of the present invention is used to perform circumferential constraint on a tubular single-layer molybdenum disulfide molecule (as shown in fig. 1(c), the Spring command can constrain all Mo atoms in a calculation model in the circumferential direction (x and z directions), but not in the axial direction (y direction). In addition, the outermost boundary atoms of the non-bending sides (such as the rectangular frame in fig. 1(b) and (c)) are constrained in the axial direction, so that the structure does not twist during the optimization process, and particularly, a receiver command is adopted in LAMMPS. Secondly, the energy minimization (geometric optimization) is carried out on the calculation model applied with the boundary condition, and then the dynamic relaxation process is carried out, wherein NVT ensemble is adopted for the dynamic relaxation, and the temperature is controlled at 0.01K. And outputting the calculation result of the molecular dynamics, and outputting the total potential energy of the calculation model once every 500 steps. And finally, carrying out statistics and post-processing on the results to obtain the bending stiffness.
In order to research the size effect and the boundary effect of the bending property of the single-layer molybdenum disulfide molecule, the invention is divided into the following 6 groups for simulation, the armchairs and the sawtooth type boundaries are respectively used as bending edges for bending, and a model with the characteristic dimension changing along two boundaries simultaneously (the dimension is from 5nm to 50nm) and a model with one boundary keeping the large dimension of 50nm unchanged and the other boundary changing the characteristic dimension (the dimension is from 5nm to 50 nm). All group model feature sizes varied to 5nm each time. The specific modeling calculation and analysis process is as follows:
as shown in FIG. 2, taking a set of models which are bent at the armchair boundary and change along the characteristic dimension of the bent boundary as an example, Matlab is adopted to respectively establish models in which the armchair boundary dimension is increased from 5nm to 50nm and the sawtooth-shaped boundary (non-bent edge) dimension is kept at 50nm, 10 models are counted, then the flat plate molecular model of the monolayer molybdenum disulfide of each dimension is respectively mapped into 5 tubular models with different curvatures, strain energy densities of the flat plate molecular models of the monolayer molybdenum disulfide of 5 different bending angles (curvatures) under different characteristic dimensions are respectively obtained through molecular dynamics simulation, and the curvature is taken to be less than 0.1nm-1The small deformation region (a) is plotted as the strain energy density versus curvature as shown in fig. 2 (a). And then performing linear fitting on a scatter diagram of the square relation between the strain energy density and the curvature, wherein 2 times of the slope of a fitting line is the bending rigidity of the single-layer molybdenum disulfide model with the current size. Thus, the flexural stiffness of the set of single layer molybdenum disulfide models at each characteristic dimension was fitted as shown in fig. 2 (b).
The above calculation and statistical methods are used to obtain the above 6 sets of model calculation results as shown in fig. 3, 4 and 5. Wherein, fig. 3 is a bending rigidity variation trend chart obtained by respectively taking the sawtooth type boundary and the armchair type boundary as bending edges and simultaneously increasing the characteristic size along the two boundaries of bending and non-bending (the two boundaries are changed from 5nm to 50 nm). As can be seen from the trend in the figure, as the characteristic size of two boundaries of the single-layer molybdenum disulfide increases, the bending rigidity of the single-layer molybdenum disulfide also gradually increases and tends to a stable value.
Fig. 4 is a graph of the change trend of bending rigidity obtained by bending at the zigzag type and armchair type boundaries respectively, keeping the large size of 50nm at the non-bending boundary (the tubular single-layer molybdenum disulfide axial direction (y direction in the figure)), and increasing the characteristic size along the bending boundary, wherein the change trend is similar to the trend in fig. 3, and the bending rigidity gradually increases and tends to a stable value along with the increase of the characteristic size of the bending boundary. Fig. 5 is a graph showing the variation trend of bending stiffness obtained by bending the armrest-type and zigzag-type boundaries respectively, maintaining a large size of 50nm at the bending boundary and increasing the characteristic dimension along the non-bending boundary (y direction), and it can be seen from the graph that the variation trend is different from the former models, and when the armrest-type boundary is bent, the bending stiffness gradually increases and tends to a stable value along with the increase of the characteristic dimension of the non-bending edge, but the variation range is small (8.52eV to 8.62eV variation). When bent at a zigzag boundary, the bending stiffness gradually decreases and eventually approaches a stable value as the characteristic dimension of the non-bent side increases. Through the above 6 examples, the following conclusions can be reached: 1. the bending stiffness of the monolayer molybdenum disulfide gradually tends to be consistent with the increase of the characteristic size of the monolayer molybdenum disulfide, and is about 8.65 eV. 2. The change in bending stiffness at the curved boundary is greater than the change in bending stiffness at the non-curved boundary (tube axis direction) for a characteristic dimension (the change in bending stiffness caused by changing the tube diameter dimension is greater than the change in tube axis length). 3. The bending stiffness of the model bending at the zigzag-shaped boundary is generally greater than that of the model bending at the armchair-type boundary.
In summary, the present invention is only a specific embodiment, but the scope of the invention is not limited thereto, and any changes that can be made by an engineer skilled in the art within the technical scope of the invention, such as changing the size of a computational model, molecular dynamics ensemble, etc., should be regarded as violating the scope of the invention. Therefore, the protection scope of the invention should be subject to the protection scope of the claims.
Claims (2)
1. A molecular dynamics method for measuring bending stiffness of monolayer molybdenum disulfide is characterized by comprising the following steps:
(1) the single-layer molybdenum disulfide is a plate-shaped molecular model with a sandwich-like structure and formed by three layers of atoms, wherein the upper layer and the lower layer are sulfur atom layers, and the middle layer is a molybdenum atom layer; dividing the flat molecular model into an armchair boundary and a sawtooth boundary according to the boundary characteristics; firstly, establishing a monolayer molybdenum disulfide flat molecular model with a required size, and then mapping the established monolayer molybdenum disulfide flat molecular model into 5 tubular structure models with different curvatures by a coordinate mapping method; dividing the single-layer molybdenum disulfide flat molecular model into a large-size flat molecular model and a small-size flat molecular model according to the size of the single-layer molybdenum disulfide flat molecular model, wherein the large-size flat molecular model is a flat molecular model with a bent edge of 30nm-50nm and is respectively mapped into tubular structures of 90 degrees, 180 degrees, 270 degrees and 360 degrees; the small-size flat molecular model is a flat molecular model with the bent edge of 5nm-25nm and is mapped into tubular structures of 15 degrees, 30 degrees, 45 degrees and 60 degrees respectively; respectively counting the total potential energy of the flat-plate molecular models with different sizes and the corresponding molecular models with the tubular structures under 5 different curvatures by a molecular dynamics method, and calculating the potential energy difference between the tubular models and the flat-plate models under the same size;
(2) based on the continuous medium mechanics theory, the bending stiffness D of the monolayer molybdenum disulfide is obtained from the strain energy delta U of the monolayer molybdenum disulfide, the strain energy is the potential energy difference counted by the molecular dynamics method, and the specific equation form is as follows:
wherein κ is the curvature of the bent tubular model; a is the real area of the flat plate molecular model of the single-layer molybdenum disulfide, and the surface area of the flat plate molecular model is used as the area of the flat plate molecular model under the assumption that the surface area of the flat plate molecular model before and after mapping is unchanged; making a curve of the strain energy density and the curvature square of the flat plate molecular model under each curvature through the relation, and utilizing the curvature smaller than 0.1nm-1Is smallAnd performing linear fitting on the calculation result of the deformation region, wherein 2 times of the slope of a fitting line is the bending rigidity of the current size model.
2. The molecular dynamics method for determining the bending stiffness of a monolayer of molybdenum disulfide as claimed in claim 1, wherein the molecular dynamics method is as follows:
describing the interaction between single-layer molybdenum disulfide atoms by adopting open source software LAMMPS and Stillinger-Weber potential energy;
first, boundary conditions are applied to the computational model: (1) each molybdenum atom of the single-layer molybdenum disulfide middle layer mapped into the tubular shape is constrained on the inherent annular curvature after being mapped by adopting an annular constraint mode, and the axial direction of the single-layer molybdenum disulfide middle layer of the tubular shape is not constrained, and a centripetal force is similarly applied; (2) the sulfur atoms of the upper layer and the lower layer of the tubular single-layer molybdenum disulfide are not restricted, and the sulfur atoms are freely subjected to structural adjustment; (3) applying the constraint by using a spring, wherein one end of the spring is positioned at the center of the circle of the tubular structure model, and the other end of the spring is connected with molybdenum atoms, so that the molybdenum atoms can be adjusted only on the inherent curvature; (4) in addition, the boundary atoms of the non-bending side are restrained in the axial direction, so that the configuration of the boundary atoms is not subjected to torsional deformation in the optimization process;
then, performing energy minimization on the calculation model applying the boundary condition, and then performing a dynamic relaxation process, wherein NVT ensemble is adopted in the dynamic relaxation, and the temperature is controlled at 0.01K; outputting the total potential energy of the calculation model every 500 steps in the relaxation process; and (4) performing statistics and post-processing on the results to obtain the relation between the energy density and the curvature, and finally fitting to obtain the bending stiffness.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201910276587.1A CN110010207B (en) | 2019-04-08 | 2019-04-08 | Molecular dynamics method for measuring bending stiffness of monolayer molybdenum disulfide |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201910276587.1A CN110010207B (en) | 2019-04-08 | 2019-04-08 | Molecular dynamics method for measuring bending stiffness of monolayer molybdenum disulfide |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| CN110010207A CN110010207A (en) | 2019-07-12 |
| CN110010207B true CN110010207B (en) | 2022-05-13 |
Family
ID=67170233
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN201910276587.1A Active CN110010207B (en) | 2019-04-08 | 2019-04-08 | Molecular dynamics method for measuring bending stiffness of monolayer molybdenum disulfide |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN110010207B (en) |
Families Citing this family (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110993039B (en) * | 2019-11-20 | 2023-04-28 | 中国矿业大学 | Method for controlling molybdenum disulfide post-buckling morphology by utilizing kirigami based on molecular dynamics |
| CN112798822B (en) * | 2021-01-13 | 2022-06-17 | 国家纳米科学中心 | Method for testing bending stiffness of two-dimensional nano material and adhesion performance of interface between two-dimensional nano material and substrate |
| CN113486561B (en) * | 2021-07-20 | 2022-06-28 | 中国科学院工程热物理研究所 | Engine rotor dynamic characteristic improving method based on strain energy distribution |
Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| KR20160135227A (en) * | 2014-03-17 | 2016-11-25 | 인튜어티브 서지컬 오퍼레이션즈 인코포레이티드 | Latch to secure surgical instrument to actuator |
| CN108871961A (en) * | 2018-06-27 | 2018-11-23 | 国家纳米科学中心 | A method of measurement two-dimension nano materials bending stiffness |
-
2019
- 2019-04-08 CN CN201910276587.1A patent/CN110010207B/en active Active
Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| KR20160135227A (en) * | 2014-03-17 | 2016-11-25 | 인튜어티브 서지컬 오퍼레이션즈 인코포레이티드 | Latch to secure surgical instrument to actuator |
| CN108871961A (en) * | 2018-06-27 | 2018-11-23 | 国家纳米科学中心 | A method of measurement two-dimension nano materials bending stiffness |
Non-Patent Citations (4)
| Title |
|---|
| Bending response of single layer MoS2;Xiong,Si et.al;《Nanotechnology》;20160210;第27卷(第10期);全文 * |
| Molecular dynamics simulations of mechanical properties of monolayer MoS2.;Xiong,Si et.al;《Nanotechnology》;20150416;第26卷(第18期);全文 * |
| 单层二硫化钼纳米带弛豫性能的分子动力学研究;王卫东等;《物理学报》;20160823;第65卷(第16期);全文 * |
| 基于分子尺度计算方法的单层二硫化钼力学性质研究;赵俊飞;《中国优秀硕士学位论文全文数据库工程科技Ⅰ辑》;20190215(第02期);全文 * |
Also Published As
| Publication number | Publication date |
|---|---|
| CN110010207A (en) | 2019-07-12 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| CN110010207B (en) | Molecular dynamics method for measuring bending stiffness of monolayer molybdenum disulfide | |
| Murmu et al. | Vibration analysis of nano-single-layered graphene sheets embedded in elastic medium based on nonlocal elasticity theory | |
| Ansari et al. | Nonlocal Flügge shell model for vibrations of double-walled carbon nanotubes with different boundary conditions | |
| Fakhrabadi et al. | Vibrational analysis of carbon nanotubes using molecular mechanics and artificial neural network | |
| Yan et al. | A mesh-free computational framework for predicting buckling behaviors of single-walled carbon nanocones under axial compression based on the moving Kriging interpolation | |
| Rouhi et al. | Nonlocal analytical Flugge shell model for axial buckling of double-walled carbon nanotubes with different end conditions | |
| Grabowski et al. | Recent advances in MXene-based sensors for Structural Health Monitoring applications: A review | |
| Jones et al. | Designing electronic properties of two-dimensional crystals through optimization of deformations | |
| Chan et al. | Axial buckling of multi-walled carbon nanotubes and nanopeapods | |
| Yang et al. | Nanotextures from orthogonal graphene ribbons: Thermal stability evaluation | |
| Sun et al. | Molecular dynamics study of the robust superlubricity in penta-graphene van der Waals layered structures | |
| Deng et al. | Helical gold nanotube film as stretchable micro/nanoscale strain sensor | |
| Lönnecke et al. | Electrostatic charge distribution in armchair and zigzag carbon nanotubes: a numerical comparison of CNT charge models | |
| Talla et al. | Structural and Electronic Properties of Rippled Graphene with Different Orientations of Stone-Wales Defects: First-Principles Study | |
| Zhao et al. | Constructing a continuous reduced graphene oxide network in porous plant fiber sponge for highly compressible and sensitive piezoresistive sensors | |
| Ma et al. | A novel method to predict nanofilm morphology on arbitrary-topographical substrate | |
| Zarepour et al. | Electro-thermo-mechanical nonlinear free vibration of nanobeam resting on the winkler-pasternak foundations based on nonlocal elasticity using differential transform method | |
| Ahn et al. | Isogeometric shape design optimization of nanoscale structures using continuum-based shell theory considering surface effects | |
| Imani Yengejeh et al. | On the influence of atomic modifications on the structural stability of carbon nanotube hybrids: numerical investigation | |
| CN110020478A (en) | A kind of Molecular mechanics method measuring single layer molybdenum disulfide elasticity modulus and Poisson's ratio | |
| CN107421567B (en) | A kind of implementation method of twist mode carbon nanotube and its application on a sensor | |
| Ahmed et al. | Study the behavior of elastic modulus for zigzag and armchair single wall carbon nanotube structure with FEM | |
| Xu et al. | Electrothermomechanical modeling and analyses of carbon nanotube polymer composites | |
| CN112863608A (en) | Method for predicting interface friction coefficient based on homojunction moire size | |
| Shahsavari et al. | Vibration Analysis of Piezoelectric Carbon Nanotube Considering Surface Effects, Located in the Magnetic Field and Resting on Nonlinear Viscoelastic Foundation |
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 |