Limits of size scalability of diffusion and growth: Atoms versus molecules versus colloids

Kleppmann, Nicola; Schreiber, Frank; Klapp, Sabine H. L.

doi:10.1103/physreve.95.020801

Cited by 19 publications

(11 citation statements)

References 38 publications

(71 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We have mainly discussed the relation to experimental results for growth of molecules in a vacuum chamber. The experimental conditions for growth in a colloidal system are quite different, as manifest in bulk diffusion of material above the film and the range and magnitude of interparticle interactions 58 . Nevertheless, direct measurements of island growth reveal also many similarities 59 , and in our previous KMC simulation the differences between a colloidal growth model (with bulk diffusion) and an SOS model were found to be small 16 .…”

Section: Summary and Discussionmentioning

confidence: 99%

Interplay of orientational order and roughness in simulated thin film growth of anisotropically interacting particles

Empting,

Bader,

Oettel

2021

Preprint

View full text Add to dashboard Cite

Roughness and orientational order in thin film films of anisotropic particles are investigated using kinetic Monte Carlo simulations on a cubic lattice. Anisotropic next-neighbor attractions between the lattice particles were chosen to mimic the effects of shape anisotropy in the interactions of disc-or rod-like molecules with van-der-Waals attractions. Increasing anisotropy leads first to a preferred orientation in the film (which is close to the corresponding equilibrium transition) while the qualitative mode of roughness evolution (known from isotropic systems) does not change. At strong anisotropies, a nonequilibrium roughening effect is found, accompanied by re-ordering in the film which can be interpreted as the nucleation and growth of domains of lying-down discs or rods. The information on order and roughness is combined into a diagram of dynamic growth modes.

show abstract

Section: Summary and Discussionmentioning

confidence: 99%

Interplay of orientational order and roughness in simulated thin film growth of anisotropically interacting particles

Empting,

Bader,

Oettel

2021

Preprint

View full text Add to dashboard Cite

show abstract

“…One route to further our understanding is computer simulations. Especially the kinetic Monte Carlo (KMC) method [33] (or Gillespie algorithm [34,35]) has proven to be very promising since it is able to simulate the length and time scales needed to observe the cluster growth of these deposition experiments [36][37][38][39][40][41][42].…”

Section: Introductionmentioning

confidence: 99%

Multiscale modelling of structure formation of C$_{60}$ on insulating CaF$_2$ substrates

Janke,

Speck

2021

Preprint

View full text Add to dashboard Cite

Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allows only limited and indirect access to these rates, and models are often oversimplified. Here we follow a bottom-up approach and aim to systematically construct all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfullerene on a calcium fluoride substrate. We develop classical force fields (both atomistic and coarse-grained) and perform molecular dynamics simulations of the elementary transitions in order to derive explicit expressions for the transition rates with a minimal number of free parameters.

show abstract

“…In principle, it requires the knowledge of the rates for all possible events, the determination of which for complex systems is a formidable task if not impossible. For the film growth of C 60 , KMC simulations with a simplified rate catalogue have been conducted to reproduce experimental observations [12,13,[19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Modeling epitaxial film growth of C$_{60}$ revisited

Janke,

Speck

2020

Preprint

View full text Add to dashboard Cite

Epitaxial films evolve on time and length scales that are inaccessible to atomistic computer simulation methods like molecular dynamics (MD). To numerically predict properties for such systems, a common strategy is to employ kinetic Monte Carlo (KMC) simulations, for which one needs to know the transition rates of the involved elementary steps. The main challenge is thus to formulate a consistent model for the set of transition rates and to determine its parameters. Here we revisit a well-studied model system, the epitaxial film growth of the fullerene C60 on an ordered C60 substrate(111). We implement a systematic multiscale approach in which we determine transition rates through MD simulations of specifically designed initial configurations. These rates follow Arrhenius' law, from which we extract energy barriers and attempt rates. We discuss the issue of detailed balance for the resulting rates. Finally, we study the morphology of subatomic and multilayer film growth and compare simulation results to experiments. Our model enables further studies on multi-layer growth processes of C60 on other substrates.

show abstract

Limits of size scalability of diffusion and growth: Atoms versus molecules versus colloids

Cited by 19 publications

References 38 publications

Interplay of orientational order and roughness in simulated thin film growth of anisotropically interacting particles

Interplay of orientational order and roughness in simulated thin film growth of anisotropically interacting particles

Multiscale modelling of structure formation of C$_{60}$ on insulating CaF$_2$ substrates

Modeling epitaxial film growth of C$_{60}$ revisited

Contact Info

Product

Resources

About