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A computer-based method for simulating interfacial interactions of nanomaterials aggregated in aqueous environments

A technology of interaction energy and water environment, applied in computing, special data processing applications, instruments, etc., can solve problems such as difficult to meet the requirements of microscopic characteristics and dynamic changes of nanoscale material surfaces, and achieve accurate and reliable research results.

Inactive Publication Date: 2017-03-15
HARBIN INST OF TECH
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  • Claims
  • Application Information

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Problems solved by technology

Molecular dynamics simulation is an effective means to explore the nature of the microcosmic interaction of matter from the atomic and molecular level. Currently, the widely used methods for characterizing and detecting nano-materials in media (such as DLS, AFM, TEM, etc.) are difficult to meet the requirements of quantitative monitoring at the atomic and molecular level. The requirements for the microscopic properties and dynamic changes of the material surface, and the molecular dynamics simulation technology makes up for this deficiency

Method used

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  • A computer-based method for simulating interfacial interactions of nanomaterials aggregated in aqueous environments
  • A computer-based method for simulating interfacial interactions of nanomaterials aggregated in aqueous environments
  • A computer-based method for simulating interfacial interactions of nanomaterials aggregated in aqueous environments

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specific Embodiment approach 1

[0022] Specific implementation mode 1: This implementation mode uses LAMMPS computing software (http: / / lammps.sandia.gov / ), VMD (http: / / www.ks.uiuc.edu / Research / vmd / ) and OVITO (http: / / www.ovito.org / ) analysis software simulates the interfacial interaction of nanomaterials aggregated in the water environment on the computing server, mainly including the following aspects:

[0023] 1. Construct a geometric model of the nanomaterial interface in the water environment and give it physical meaning;

[0024] 2. Using the energy minimization method to optimize the model to make its structure more realistic and reliable;

[0025] 3. Under the thermodynamic parameters consistent with the real environment, carry out molecular dynamics simulation calculations, and obtain the motion trajectory files and related calculation files of each atom;

[0026] 4. Through the motion trajectory files and related calculation files obtained by simulation, the dynamic characteristics and key functio...

specific Embodiment approach 2

[0036] Specific implementation mode two: In this implementation mode, the aggregation of nano-titanium dioxide particles in water is taken as an example, and the specific steps are as follows:

[0037] (1) Use the Materials Visualizer module of the Materials studio to construct a super-large unit cell of crystal redite titanium dioxide, and cut it into a nanoparticle with a diameter of 4nm, and delete excess titanium or oxygen atoms on the surface to keep the entire particle charge neutral. Hydroxyl groups are added to the surface of the particles, and the number of hydroxyl groups added is different at different pH values.

[0038] (2) Construct a square water box with a side length of 105 Å, place the constructed nano-titanium dioxide particles in the center of the water box, and delete the water molecules overlapping with the nano-titanium dioxide particles and within 3 Å of the surface atoms of the nano-titanium dioxide particles. A certain number of sodium ions, calcium i...

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Abstract

The invention discloses a method for simulating interfacial interaction of aggregation of nanometer matter in a water environment through a computer. The method comprises the following steps that (1) a geometric model of interfaces of the nanometer matter in the water environment is constructed, and physical significance is given to the geometric model; (2) the geometric model is optimized with an energy minimization method, and the structure of the geometric model is made to be more authentic; (3) molecule dynamic simulation is conducted under the thermodynamic parameters identical with an authentic environment by referencing experiment researches, and motion locus files and related computing files of all atoms are obtained; (4) the dynamic features and pivotal roles of the interfacial interaction of aggregation of the nanometer matter in the water environment are researched by simulating the obtained motion locus files and the related computing files. According to the method for simulating interfacial interaction of aggregation of the nanometer matter in the water environment through the computer, the potential pollution effects of nanometer pollutants in the water environment are quantitatively analyzed from the angle of interfacial interaction of aggregation of the nanometer pollutants on the level of the molecule and the atoms, and a theoretical basis is laid for water environment biological safety guarantees and the sustainable development of the nanometer technology.

Description

technical field [0001] The invention relates to a method for simulating the interfacial interaction of nanometer substances gathered in a water environment by using a computer, in particular to a method for studying the interfacial interaction of nanometer substances gathered in a water environment by using LAMMPS, VMD and OVITO software. Background technique [0002] With the development of nanotechnology, a large number of nanomaterials will directly or indirectly enter the water environment system. Due to the specific physical and chemical properties of nano-pollutants (small size effect, surface effect, quantum size effect and macroscopic quantum tunneling effect), in order to ensure the role of nanotechnology as It is a favorable tool for sustainable development rather than a burden on the environment. The study of the migration, transformation and fate of nanomaterials in the water environment is of great significance to control the pollution of nanomaterials. Molecula...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F17/50
Inventor 崔福义鲁晶刘冬梅唐欢赵英
Owner HARBIN INST OF TECH
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