Monte Carlo study of the triangular XY vector Blume-Emery-Griffiths model

The vectorial generalization of the Blume-Emery-Griffiths model, proposed by Berker and Nelson to describe the behavior of films of ³He-⁴He mixtures, is studied by Monte Carlo simulations on the triangular lattice. The temperature versus chemical potential plane phase diagram, for a biquadratic coupling constant equal to the bilinear coupling constant, presents a Berezinzkii-Kosterlitz-Thouless transition line that ends in a first-order transition line at a critical end point. This first-order transition line, on the other hand, terminates at a single critical point. No tricritical point has been detected. The critical exponent η as a function of temperature is independent of the chemical potential.     

Evolved Gas Analysis‐Mass Spectrometry to Identify the Earliest Organic Binder in Aegean Style Wall Paintings

An organic binder was identified in the painted fragments from the Canaanite palace of Tel Kabri, Israel. Recently dated to the late 18th century B.C.E. by ¹⁴C, Tel Kabri is the most ancient of the Eastern Mediterranean sites in which Aegean style paintings have been found. The application of pigments was suspected to be using an organic binding medium, particularly for the Egyptian Blue pigment. Samples of blue paint were examined using evolved gas analysis‐mass spectrometry (EGA‐MS) in order to overcome the analytical challenges imposed by highly degraded aged proteinaceous materials. Egg was identified as the binder based on the presence of hexadecanonitrile and octadecanonitrile, confirming the use of a secco painting technique. Lysozyme C from Gallus gallus was detected by proteomics analysis, confirming the presence of egg. To our knowledge, this is the earliest use of egg as a binder in Aegean style wall paintings.     

Fermi gas on a lattice in the van Hove limit

We study a Fermi gas with general translation-invariant many-body interactions on a (v3)-dimensional lattice. A complete analysis is given of the perturbative terms up to second order and the program put forward by N. M. Hugenholtz for the derivative of the Boltzmann equation is verified to second order.     

Computer simulation studies of magnetic phase transitions

The advancements which have been made in the use of computer simulations to study magnetic-phase transitions and critical phenomena are reviewed. We describe how the use of a combination of sophisticated Monte Carlo simulation algorithms and reweighting (histogram) techniques have allowed the determination of the static critical behavior with unprecedented precision. The study of “dynamic” critical behavior in simple spin models by both Monte Carlo and spin dynamics methods is also reviewed. Recent estimates for dynamic critical exponents are given including those for true dynamics.     

The rotor-router model on regular trees

The rotor-router model is a deterministic analogue of random walk. It can be used to define a deterministic growth model analogous to internal DLA. We show that the set of occupied sites for this model on an infinite regular tree is a perfect ball whenever it can be, provided the initial rotor configuration is acyclic (that is, no two neighboring vertices have rotors pointing to one another). This is proved by defining the rotor-router group of a graph, which we show is isomorphic to the sandpile group. We also address the question of recurrence and transience: We give two rotor configurations on the infinite ternary tree, one for which chips exactly alternate escaping to infinity with returning to the origin, and one for which every chip returns to the origin. Further, we characterize the possible “escape sequences” for the ternary tree, that is, binary words a₁…an for which there exists a rotor configuration so that the kth chip escapes to infinity if and only if ak=1.     

Optimized Wang-Landau sampling of lattice polymers: Ground state search and folding thermodynamics of HP model proteins

Coarse-grained (lattice-) models have a long tradition in aiding efforts to decipher the physical or biological complexity of proteins. Despite the simplicity of these models, however, numerical simulations are often computationally very demanding and the quest for efficient algorithms is as old as the models themselves. Expanding on our previous work [T. Wu?st and D. P. Landau, Phys. Rev. Lett. 102, 178101 (2009)], we present a complete picture of a Monte Carlo method based on Wang-Landau sampling in combination with efficient trial moves (pull, bond-rebridging, and pivot moves) which is particularly suited to the study of models such as the hydrophobic-polar (HP) lattice model of protein folding. With this generic and fully blind Monte Carlo procedure, all currently known putative ground states for the most difficult benchmark HP sequences could be found. For most sequences we could also determine the entire energy density of states and, together with suitably designed structural observables, explore the thermodynamics and intricate folding behavior in the virtually inaccessible low-temperature regime. We analyze the differences between random and protein-like heteropolymers for sequence lengths up to 500 residues. Our approach is powerful both in terms of robustness and speed, yet flexible and simple enough for the study of many related problems in protein folding.