Binary mixture of non-additive hard disks

[bedoll...@licifug.ugto.mx]

Dear all,

I am attempting to simulate a binary mixture of hard disks that are non-additive.

This means that the interspecies diameter is different, and can allow some slight overlaps

between the particles.

The first attempt was to create a large box and a low density system, and then compress

the system to a target density. However, the compression step does not converge properly,

and the target packing fraction is not reached.

Upon closer examination, the integrator does not allow overlaps (which is expected), so

I was wondering if there is a way to define an interspecies diameter, the same way

it is possible to define a diameter for the different kinds of particles in the system.

This way the integrator will allow some slight overlaps, and the non-additive system might

be effectively simulated.

I have attached a sample script of my current implementation.

Regards,

Edwin B.

[Joshua Anderson]

Edwin,

Shapes in HPMC are fixed for a given particle type. You can perform non-addtive simulations in HOOMD-blue with MD, but not HPMC.

------

Joshua A. Anderson, Ph.D.

Research Area Specialist, Chemical Engineering, University of Michigan

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<hs-binary.py>