An organic-inorganic interface simulation method for the discovery of new materials.

In the past ten years, hybrid materials research has experienced explosive growth due to its versatility, and organic-inorganic hybrid materials may lead the development of advanced materials research.
researchers try to make intelligent materials from the best biological, inorganic and organic compounds with the required optical, electronic, thermal, chemical and mechanical properties.
hybrid materials have opened up many promising applications in many fields such as photonology, optics, electronics, energy, medicine and biology.
these applications include controlled nanoparticle synthesis, sensors, hybrid detectors, nano-ceramic polymer composites for the automotive and packaging industries, smart membranes and separators, photocatalysts, photovoltaic cells, etc.
, the potential of mixed materials is realized through miniaturization, making it easy to achieve a higher level of complexity.
computational modeling accelerates the discovery of hybrid materials through in-depth understanding and reduction experiments of the interface between organic and inorganic objects.
team is now seeking computer help to conduct a quick study.
a recent overview published in wires Computational Molecular Science, Satish Kumar Ramakrishnan of Yale University and colleagues at Montpellier University discussed the latest developments in the field of organic-inorganic interface simulation and their application in new material discovery.
this overview focuses on molecular simulations such as density general letter theory (DFT) and the interaction between atoms and coarse grain simulations in understanding the interface between two molecules at different atomic scales.
DFT computing helps scientists understand electrical, optical, chemical and structural properties at the electronic level.
DFT, the properties can be easily identified when atoms are modified or doped into a material and the effects of their interaction with another molecule are checked.
DFT is computationally expensive, but it is accurate.
atomic calculations borrow parameters from the DFT and approximate the interactions in large systems.
today, precise force fields and software tools can be used to accurately predict the nature of interactions between two molecules.
coarse-grained model can simulate larger systems with larger approximations, but has not yet reached the popularity of atomic simulation.
currently, atomic simulation is a popular way to simulate hybrid materials.
this overview provides nods with the tools they need, from simulated methods to their applications.
with recent progress, molecular simulation will become an important tool for minimizing testing.
source: Organic-Inorganic Interface Simulation for New Mat.