Paper accepted || Nature Communication
A computational journey into the earliest stages of crystal nucleation and growth...
One of the central quantities in the context of crystal nucleation is the critical nucleus: a bunch of atoms/molecules/particles large just enough for the system to proceed to the growth of the newborn crystalline phase. However, we argue in this work that pre-critical nuclei can provide some unexpectedly important insight as well. And, in the process of figuring this out, we actually came up with a modification of classical nucleation theory (the tool of the trade when talking nucleation...) which is necessary when the crystalline polymorph nucleating heterogeneously differs from what you get from homogeneous nucleation. Have a look at the paper in here (it's open access!), and - if you are keen enough - why not following the whole story on ResearchGate?
Paper accepted || The Journal of Chemical Physics
(A Tricky issue with...) Molecular Dynamics Simulations of Interfaces
This work is about the dreadful things that happen to those (well, basically everyone...) who dare truncating non-bonded terms when performing molecular dynamics simulations of interfaces. It has recently been accepted in The Journal of Physical Chemistry (have a look), and involves quite a number of people across several institutions: (chiefly) the University College London [UK], the University of Lyon [France] and Tsinghua University [China].
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