Morphology is the study of form comprising shape, size, and structure, and is an important part of material analysis. Many important physical and chemical properties of big materials systems are determined by their morphological characteristics. Therefore, material morphology analysis plays an important role in materials research. Computational simulation can not only reproduce material structure, but also explain the relationship between material structure and material properties, and predict the structure and properties of some unknown materials to accelerate the development of new materials. Nowadays, scientists are trying to use various computational chemistry methods to characterize and determine the morphology of big materials systems. The accurate predictions of the material systems can speed up each step of the experimental discovery process, thereby reducing the time, effort and cost required to find new materials. Such calculation methods are often based on quantum mechanics. The morphology determined by the technology of calculation and simulation can not only guide the experimenter to select the appropriate target compound or material and reaction conditions, it can also speed up the analysis of the material system.
Significance of Determination of Morphology of Big Material Systems
- The micro-geometric characteristics of the material affect many of its technical properties and functions to a large extent.
- Observing the morphology of the material provides valuable information for studying the structure of the sample, helping to monitor the quality of the product and improve the process.
The Main Content of Determination of Morphology
- Material geometry
- Particle size and particle size distribution
- Composition and phase structure of morphological domains
Figure 1. Monte Carlo modelling Filler Dispersion in Elastomers. (Gundlach, N.; et al. 2018)
At Alfa Chemistry, we have developed various calculation and simulation methods for determining the morphology of big material systems. Our reliable and high quality services are as follow:
- Density functional theory (DFT) calculation
As a quantum mechanical method for studying the electronic structure of multi-electron systems, DFT has a wide range of applications in physics and chemistry, especially for the study of the properties of molecules and condensed matter. Therefore, DFT calculation is one of the most commonly used methods in condensed matter physics, computational materials science and computing chemistry. At Alfa Chemistry, we use DFT calculations to reveal the structure of materials and determine the morphology of many types of materials.
- Molecular dynamics (MD) simulation
Our experts have performed MD simulation of crystal morphology based on the unit cell parameters. The force field suitable for crystal molecular simulation is obtained by modifying the force field. The growth morphology method is used to simulate and calculate the crystal morphology of the crystal in vacuum. We use the the important morphological parameters of crystal plane and adhesion energy to construct crystal planes and adsorption model. MD method is applied to calculate the adsorption energy of solvent molecules and each crystal surface, and the crystalline morphology of crystal molecules in the solvent can be determined.
- Phase field method simulation
The phase field calculation method belongs to a class of effective calculation methods describing the structure of mesoscopic materials in the field of computational materials. The phase field method is commonly used to simulate the process of dendrite growth. In recent years, it has also been applied in ferrous smart materials, ferroelectric, ferromagnetic, multiferro materials and semiconductor solar thin films. At Alfa Chemistry, we optimize the surface interface morphology of the material according to the minimum value of free energy as well as avoiding tracking the interface.
- Monte Carlo method
The Monte Carlo method is used for study the evolution of spherulites and predict the crystallization kinetics in isothermal polymer crystallization. We have developed the Monte Carlo method to study the nucleation density and growth rate of the material spherulites, thereby determining the morphology of big material systems.
Our determination of morphology of big material systems services remarkably reduce the cost, promote further experiments, and enhance the understanding of chemical process for customers worldwide. Our personalized and all-around services will satisfy your innovative study demands. If you are interested in our services, please don't hesitate to contact us. We are glad to cooperate with you and witness your success!
- Gundlach, N.; et al. Modelling Filler Dispersion in Elastomers: Relating Filler Morphology to Interface Free Energies via SAXS and TEM Simulation Studies. Polymers. 2018, 10: 446.