simulating-poisinous-gases-via-the-method-of-molecular-dynamics

In this project we aimed to foresee and prevent the gas poisoning which occurs every day in our daily life by computing the deployments of the dangerous gases in covered places and visualizing it as a simulation. Different methods are examined on this aim. In the experiments the deployment of gases computed while pressure, temperature, volume and that kind of features are taken in consideration. An algorithm is created by using the factors and methods that we choose (Molecular Dynamics and Joule Expansion) after that this algorithm has written in Python language and codes are presented in Fortran language. The collected datas are simulated visually with VMD. We used Grace and VMD programs for graphic illustrations and visualization. After saving the datas that we get from software in .xyz format we created a simulation with VMD. And also the Grace program provided the result graphics from the collected datas. We preferred to use Quantum and Schrödinger Equation methods. We reached that the behaviour of gases in particular temperature, pressure and volume can be computed with classical methods. During simulation we observed that while kinetic energy of matter is decreasing the potential energy of matter increases. Its reason can be interpreted as the transformation of the velocity into temperature after the interaction. But we have seen that total energy is close to stable. We observed that the results of the experiments after making them for a while can be used for convenient aims. So we can say that the results that we foresee and the simulation are totally acquired.

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