Molecular Modeling and Simulations

In summary, a junior in chemical engineering is interested in pursuing graduate school in the materials side of renewable energy. They are not a fan of working in a lab, but enjoy thinking, researching, and planning experiments. They are considering exploring molecular modeling and simulations and are inquiring about common programs and resources to get started. Suggestions include googling for molecular modeling software and looking into discrete element methods (DEM).
  • #1
Null_
231
0
Hi all,

I am currently a junior in chemical engineering and want to go to graduate school for it. I am extremely interested in the materials side of renewable energy. To make a long story short, I don't enjoy being in the lab much but really do enjoy thinking about it, researching, and planning out experiments. I'm thinking I might enjoy modeling (I've done a few projects in autocad and enjoyed them). What programs are common for molecular modeling and simulations? I have no idea where to start, so if you also know of any tutorials or explanations (even wiki) that would help, please do share.

Thanks.
 
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  • #2
you start by googling: molecular modeling software
 
  • #3
Look into discrete element methods (DEM). That should give you an idea of how molecular modeling can be done.
 

What is molecular modeling and simulations?

Molecular modeling and simulations is a scientific technique that uses computer algorithms to study the behavior of molecules and their interactions. It involves creating computer models of molecules and using simulations to predict their behavior.

Why is molecular modeling and simulations important?

Molecular modeling and simulations play a crucial role in various fields of science, including chemistry, biology, and materials science. It allows scientists to study molecules and their interactions without the need for expensive and time-consuming experiments, leading to a better understanding of the molecular world and the development of new technologies and medicines.

What are the different types of molecular modeling and simulations?

There are several types of molecular modeling and simulations, including molecular dynamics simulations, quantum mechanics simulations, and Monte Carlo simulations. Each type uses different mathematical and computational methods to study molecules and their properties.

What are the applications of molecular modeling and simulations?

Molecular modeling and simulations have a wide range of applications, such as drug discovery, material design, and protein folding studies. It can also be used to understand and predict the behavior of molecules in different environments, such as in the atmosphere or in biological systems.

What are the limitations of molecular modeling and simulations?

While molecular modeling and simulations have revolutionized the study of molecules, they also have some limitations. The accuracy of the predictions depends on the quality of the input data and the complexity of the system being studied. Additionally, some phenomena, such as quantum effects, cannot be accurately modeled using classical simulations.

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