Questions tagged [physical-properties-of-materials]

Questions about modeling or theoretical/computational values for physical properties of materials such as ductility, Young's modulus, malleability, conductivity, specific heat capacity, density, etc.

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8
votes
1answer
74 views

How to calculate the volumetric energy density of a molecule?

I am trying to store hydrogen in a hydrocarbon. The example can be taken as cyclohexane ($\ce{C6H12}$) which is in a hydrogen-rich state. Its hydrogen-lean state is Benzene. I want to calculate the ...
12
votes
1answer
94 views

How can one computationally determine the flammability of a molecular system?

I can imagine one aspect of flammability (the ability of a substance to ignite on fire) to include calculating the kinetics and thermodynamics of the reaction of the system with oxygen. This is not ...
9
votes
2answers
290 views

Why are my publications getting accepted without much review from some journals, but getting rejected by the journal Computational Materials Science?

My field of research is computational materials science/mechanics. My work is on the "numerical modeling of shot peening process". This is a typical publication in my field. My work is not ...
12
votes
1answer
151 views

Has a form of diamond with certain properties ever been theorized?

The following is what a Penrose tiling looks like: I know the verticies of a dodecahedron can be grouped into 5 groups each of which are the verticies of a tetrahedron. So I thought of the idea that ...
11
votes
1answer
342 views

Selection of appropriate Langevin damping parameter for MD of solid metal

I am performing an MD simulation involving solid metal. The system is in the NVT ensemble, and I am using the Langevin thermostat (fix Langevin in LAMMPS) to enforce this. I have previously used the ...
7
votes
1answer
155 views

Can replacing some of the atoms in a covalent network with that of the element one atomic number higher make it nonstick? [closed]

I originally made the title the question I had that is a more suitable question but then it ended up too long. I had the idea that if you replace some of the atoms in a covalent network with the atom ...
1
vote
0answers
239 views

How ductile is C60? [closed]

According to a web page I can no longer find, some brittle materials such as glass have a very high theoretical strength but they tend to have surface cracks which magnify tension at the tip greatly ...
-4
votes
1answer
112 views

Has there been research on improving the strength of graphene-based materials?

I read that brittle materials tend to have an observed strength much less than its theoretical strength because they tend to have surface cracks and whatever tension is applied gets greatly magnified ...