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SUMMARY:Bridging the gap between atomistic and macroscopic models of homog
 eneous nucleation - Bingqing Cheng\, EPFL
DTSTART:20180628T131500Z
DTEND:20180628T141500Z
UID:TALK106075@talks.cam.ac.uk
CONTACT:Bartomeu Monserrat
DESCRIPTION:Nucleation has many implications in science and technology\, i
 ncluding metal casting\, the assembly of microtubules in cells\, and the f
 ormation of water droplets in the atmosphere. Because the experimental inv
 estigation of dynamical nucleation processes is very difficult\, much atte
 ntion has been paid to atomistic simulation efforts\nin the last two decad
 es.\n\nHowever\, atomistic simulation studies of nucleation face two major
  challenges. Firstly\, the free energy barrier separating the metastable p
 hase and the stable phase can be very high\, making nucleation times much 
 larger than the time scales accessible to molecular dynamics simulations. 
 Secondly\, it is highly non-trivial to develop a\npredictive macroscopic m
 odel of nucleation using the microscopic quantities directly obtained from
  atomistic simulations.\n\nIn this talk\, I aim to address the aforementio
 ned difficulties. I will first briefly introduce\nstate-of-the-art enhance
 d sampling methods for atomistic simulations\, and their applications to s
 tudying homogeneous nucleation. I will then discuss our latest\nthermodyna
 mic model that links macroscopic theories and atomic-scale simulations and
  thus provide a simple and elegant framework to verify and extend classica
 l\nnucleation theory.\n\n[1] B. Cheng\, G. A. Tribello\, M. Ceriotti\, Phy
 sical Review B ​ 92​ (18)\, 180102 (2015).\n[2] B. Cheng\, M. Ceriotti
 \, ​ The Journal of chemical physics ​ 146​ (3)\, 034106 (2017).\n[3
 ] B. Cheng\, G. A. Tribello\, M. Ceriotti\, ​ The Journal of chemical ph
 ysics ​ 147 (10)\,\n104707 (2017).\n[4] B. Cheng\, M. Ceriotti\, ​ arx
 iv: 1803.09140 (2018).
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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