Monte Carlo Simulation of a First-Order Transition for Protein Folding

1994 ◽  
Vol 98 (18) ◽  
pp. 4940-4948 ◽  
Author(s):  
Ming-Hong Hao ◽  
Harold A. Scheraga
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Protein Folding ◽  
Order Transition ◽  
First Order ◽  
First Order Transition

scholarly journals SPIN RESISTIVITY IN THE FRUSTRATED J1 - J2 MODEL

2011 ◽  
Vol 25 (12n13) ◽  
pp. 937-945 ◽  
Author(s):  
DANH-TAI HOANG ◽  
YANN MAGNIN ◽  
H. T. DIEP
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Nearest Neighbors ◽  
Order Transition ◽  
Ising Lattice ◽  
First Order ◽  
Simple Cubic ◽  
First Order Transition ◽  
Dependent Interaction

We study in this paper the resistivity encountered by Ising itinerant spins traveling in the so-called J1 - J2 frustrated simple cubic Ising lattice. For the lattice, we take into account the interactions between nearest-neighbors and next-nearest-neighbors, J1 and J2 respectively. Itinerant spins interact with lattice spins via a distance-dependent interaction. We also take into account an interaction between itinerant spins. The lattice is frustrated in a range of J2 in which we show that it undergoes a very strong first-order transition. Using Monte Carlo simulation, we calculate the resistivity ρ of the itinerant spins and show that the first-order transition of the lattice causes a discontinuity of ρ.

scholarly journals Parallel Tempering Monte Carlo Studies of Phase Transition of Free Boundary Planar Surfaces

2018 ◽  
Author(s):  
Andrey Shobukhov ◽  
Hiroshi Koibuchi
Keyword(s):  
Monte Carlo ◽  
Free Boundary ◽  
Functional Materials ◽  
Thermal Fluctuations ◽  
Order Transition ◽  
Parallel Tempering ◽  
First Order ◽  
Monte Carlo Studies ◽  
Surface Models ◽  
First Order Transition

We numerically study surface models defined on hexagonal disks with a free boundary. 2D surface models for planer surfaces have recently attracted interest due to the engineering applications of functional materials such as graphene and its composite with polymers. These 2D composite meta-materials are strongly influenced by external stimuli such as thermal fluctuations if they are sufficiently thin. For this reason, it is very interesting to study the shape stability/instability of thin 2D materials against thermal fluctuations. In this paper, we study three types of surface models including Landau-Ginzburg (LG) and Helfirch-Polyakov models defined on triangulated hexagonal disks using the parallel tempering Monte Carlo simulation technique. We find that the planer surfaces undergo a first-order transition between the smooth and crumpled phases in the LG model and continuous transitions in the other two models. The first-order transition is relatively weaker compared to the transition on spherical surfaces already reported. The continuous nature of the transition is consistent with the reported results, although the transitions are stronger than that of the reported ones.

A Monte Carlo Simulation of Melting in Prototype Crystal

2010 ◽  
Vol 654-656 ◽  
pp. 1512-1515
Author(s):  
Kazufumi Sato ◽  
Satoshi Takizawa ◽  
Tetsuo Mohri
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Atomic Displacement ◽  
Typical Feature ◽  
Melting Transition ◽  
Temperature Hysteresis ◽  
Discontinuous Change ◽  
First Order ◽  
Voronoi Polyhedron ◽  
First Order Transition

We investigate the melting transition of the solids interacting through a simple pairwise potential using conventional and Wang-Landau Monte Carlo simulation. In the simulations, the atomic displacement is discretized for describing the atomic vibration and each atom is confined within its Voronoi polyhedron. The melting point can be uniquely determined by Wang-Landau approach while the temperature hysteresis inevitably appears in the conventional method. The obtained results show typical feature of first-order transition which is the discontinuous change in the internal energy. We discuss the relation between the limit of superheated state and intrinsic instability of the system through the comparison with two results.

scholarly journals Parallel Tempering Monte Carlo Studies of Phase Transition of Free Boundary Planar Surfaces

Polymers ◽  
2018 ◽  
Vol 10 (12) ◽  
pp. 1360
Author(s):  
Andrey Shobukhov ◽  
Hiroshi Koibuchi
Keyword(s):  
Monte Carlo ◽  
Free Boundary ◽  
Functional Materials ◽  
Thermal Fluctuations ◽  
Order Transition ◽  
Parallel Tempering ◽  
First Order ◽  
Planar Surfaces ◽  
Surface Models ◽  
First Order Transition

We numerically study surface models defined on hexagonal disks with a free boundary. 2D surface models for planar surfaces have recently attracted interest due to the engineering applications of functional materials such as graphene and its composite with polymers. These 2D composite meta-materials are strongly influenced by external stimuli such as thermal fluctuations if they are sufficiently thin. For this reason, it is very interesting to study the shape stability/instability of thin 2D materials against thermal fluctuations. In this paper, we study three types of surface models including Landau-Ginzburg (LG) and Helfirch-Polyakov models defined on triangulated hexagonal disks using the parallel tempering Monte Carlo simulation technique. We find that the planar surfaces undergo a first-order transition between the smooth and crumpled phases in the LG model and continuous transitions in the other two models. The first-order transition is relatively weak compared to the transition on spherical surfaces already reported. The continuous nature of the transition is consistent with the reported results, although the transitions are stronger than that of the reported ones.

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