Search results for " diffusion"
showing 10 items of 521 documents
Comment on “Surface diffusion near the points corresponding to continuous phase transitions” [J. Chem. Phys. 109, 3197 (1998)]
1999
It is well known that unlike static equilibrium properties, kinetic quantities in Monte Carlo simulations are very sensitive to the details of the algorithm used for the microscopic transition rates. This is particularly true near the critical region where fluctuations are pronounced. We demonstrate that when diffusion of oxygen adatoms near the order–disorder transition of a lattice-gas model of the O/W(110) model system is studied, the transition rates must be chosen carefully. In particular, we show that the choice by Uebing and Zhdanov [J. Chem. Phys. 109, 3197 (1998)] is inappropriate for the study of critical effects in diffusion.
Reply to "comment on 'Monte Carlo simulations for a Lotka-type model with reactant surface diffusion and interactions' ".
2002
As is well known, a wide class of physical problems, including the kinetics of heterogeneous catalytic reactions, is traditionally described in terms of the master equations ~ME!. The definition of ME allows us not only to perform Monte Carlo ~MC! simulations, but also to develop at the same time appropriate analytical methods @mean field~MF!, cluster approximations, etc. #@ 1#. ME is formally defined when all possible states of a system and the transition rates between these states are specified. This is enough to define only the transition rates K(i! j ) for such elementary processes as particle adsorption, desorption, diffusion, reaction, etc., from the initial state i to the final state…
Diffusion-Driven Formation of MoS2 Nanotube Bundles Containing MoS2 Nanopods
2011
MoS2 nanotube bundles, along with embedded nested fullerenes, were formed in a gas-phase reaction of molybdenum carbonyl and H2S gas with the assistance of I2. The amorphous Mo-S-I precursor particles obtained by quenching a modified metal organic chemical vapor deposition (MOCVD) reaction in a large temperature gradient were annealed at elevated temperature in an inert atmosphere. Under the influence of the iodine, the amorphous precursor formed a surface film with an enhanced mobility of the molybdenum and sulfur components. Point defects within the MoS2 layers, combined with the enhanced surface diffusion, lead to a scrolling of the inherently unstable MoS2 lamellae. The role of the reac…
Mechanical properties and accommodation processes on metallic interfaces
1998
Bimetallic joints Al/Pb, Al/Sn, Pb/Sn, Pb/Pb, etc. with clean interfaces, obtained by a special cold welding method, are used as a model of phase boundaries for investigation of accommodation processes and strength properties of interfaces. To reduce the volume diffusion-induced relaxation processes, investigations were carried out at relatively low temperatures 0.1-0.5 T m . The role of surface diffusion and the effect of phase boundary energy on the healing of micropore ensembles on interfaces was investigated. The accommodation processes on the phase boundaries are considered as a result of mechanoactivation of both the interaction and structure formation of such non-equilibrium systems.…
Monte Carlo Calculations on Phase Transitions in Adsorbed Layers
2007
Non-Arrhenius Behavior of Surface Diffusion Near a Phase Transition Boundary
1997
We study the non-Arrhenius behavior of surface diffusion near the second-order phase transition boundary of an adsorbate layer. In contrast to expectations based on macroscopic thermodynamic effects, we show that this behavior can be related to the average microscopic jump rate which in turn is determined by the waiting-time distribution W(t) of single-particle jumps at short times. At long times, W(t) yields a barrier that corresponds to the rate-limiting step in diffusion. The microscopic information in W(t) should be accessible by STM measurements.
Comment on “Finite-size scaling behavior of the tracer surface diffusion coefficient near a second-order phase transition” by F. Nieto et al.
2000
Anomalous surface diffusion of protons on lipid membranes.
2014
AbstractThe cellular energy machinery depends on the presence and properties of protons at or in the vicinity of lipid membranes. To asses the energetics and mobility of a proton near a membrane, we simulated an excess proton near a solvated DMPC bilayer at 323 K, using a recently developed method to include the Grotthuss proton shuttling mechanism in classical molecular dynamics simulations. We obtained a proton surface affinity of −13.0 ± 0.5 kJ mol−1. The proton interacted strongly with both lipid headgroup and linker carbonyl oxygens. Furthermore, the surface diffusion of the proton was anomalous, with a subdiffusive regime over the first few nanoseconds, followed by a superdiffusive re…
Role of Diffusion in Superplasticity and Brittleness of Fine-Grained Binary Eutectics
2005
Mechanical properties of interphase boundaries (IB), stability of defects and microstructure in heavily deformed binary eutectics (Al-Sn, Zn-Sn, Pb-Sn, Cd-Sn, Bi-Sn) have been investigated at room temperature. Experiments were carried out on atomically clean surfaces of alloys and on bimetallic joints with clean interface. It has been shown that after severe deformation the phases are strengthened and relaxation processes occur mainly on the boundaries in all eutectics. For superplastic eutectics with low interphase boundary energy the intensive development of the diffusion – controlled processes of self- healing, sintering, segregation and enveloping were observed. These diffusion processe…