Freecad now does finite element analysis see here Mech eng tutorial here Mech eng basics here Blender also helps to produce 3d printed titanium or stainless steel parts from sculpteo.com I believe the alloys could be 3d printed on sculpteo.com . To learn blender i recommend Blender Guru and join his mailing list to download the blender key cheat sheet expect to spend 200 hours to learn blender and freecad each. Openscad text based programming 3d printing software is easier than blender and freecad if you can't handle loads of complex keys in the long run its slower but it'll take years for most humans to get proficient with blender and freecad. See below for demo drawings rendered in blender in about 10 mins in my late 2008 macbook. I'm not sure of the best chemistry simulators, I only did chemistry to high school leaving cert level, but ,I believe knowledge of the schroedinger equation, and, knowledge in the following alvin ash video would go a long way in designin