Potential energy surface and moleculardynamics of MbNO: existence of an unsuspected FeON minimum

Ligands such as CO, O2, or NO are involved in the biological function of myoglobin. Here we investigate the energetics and dynamics of NO interacting with the Fe(II) heme group in native myoglobin using ab initio and molecular dynamics simulations. At the global minimum of the ab initio potential energy surface (PES), the binding energy of 23.4 kcal/mol and the Fe-NO structure compare well with the experimental results. Interestingly, the PES is found to exhibit two minima: There exists a metastable, linear Fe-O-N minimum in addition to the known, bent Fe-N-O global minimum conformation. Moreover, the T-shaped configuration is found to be a saddle point, in contrast to the corresponding minimum for NO interacting with Fe(III). To use the ab initio results for finite temperature molecular dynamics simulations, an analytical function was fitted to represent the Fe-NO interaction. The simulations show that the secondary minimum is dynamically stable up to 250 K and has a lifetime of several hundred picoseconds at 300 K. The difference in the topology of the heme-NO PES from that assumed previously (one deep, single Fe-NO minimum) suggests that it is important to use the full PES for a quantitative understanding of this system. Why the metastable state has not been observed in the many spectroscopic studies of myoglobin interacting with NO is discussed, and possible approaches to finding it are outlined.

Sound waves and solitons in hot and dense nuclear matter

Assuming that nuclear matter can be treated as a perfect fluid, we study the propagation of perturbations in the baryon density. The equation of state is derived from a relativistic mean field model, which is a variant of the non-linear Walecka model. The expansion of the Euler and continuity equations of relativistic hydrodynamics around equilibrium configurations leads to differential equations for the density perturbation. We solve them numerically for linear and spherical perturbations and follow the propagation of the initial pulses. For linear perturbations we find single soliton solutions and solutions with one or more solitons followed by ""radiation"". Depending on the equation of state a strong damping may occur. We consider also the evolution of perturbations in a medium without dispersive effects. In this case we observe the formation and breaking of shock waves. We study all these equations also for matter at finite temperature. Our results may be relevant for the analysis of RHIC data. They suggest that the shock waves formed in the quark gluon plasma phase may survive and propagate in the hadronic phase. (C) 2009 Elseiver. B.V. All rights reserved.

Instabilities in thermal gravity with a cosmological constant

It is shown that in quantum gravity at finite temperature, the effective potential evaluated in the tadpole approximation can have a local minimum below a certain critical temperature. However, when the leading higher order thermal loop corrections are included, one finds that no static solution exists at high temperature. (C) 2008 Elsevier B.V. All rights reserved.

Energy-momentum tensor in thermal strong-field QED with unstable vacuum

Themean value of the one-loop energy-momentum tensor in thermal QED with an electric-like background that creates particles from vacuum is calculated. The problem is essentially different from calculations of effective actions ( similar to the action of Heisenberg-Euler) in backgrounds that respect the stability of vacuum. The role of a constant electric background in the violation of both the stability of vacuum and the thermal character of particle distribution is investigated. Restrictions on the electric field and the duration over which one can neglect the back-reaction of created particles are established.

Fases e criticalidade no modelo ashkin - teller de três cores

The usual Ashkin-Teller (AT) model is obtained as a superposition of two Ising models coupled through a four-spin interaction term. In two dimension the AT model displays a line of fixed points along which the exponents vary continuously. On this line the model becomes soluble via a mapping onto the Baxter model. Such richness of multicritical behavior led Grest and Widom to introduce the N-color Ashkin-Teller model (N-AT). Those authors made an extensive analysis of the model thus introduced both in the isotropic as well as in the anisotropic cases by several analytical and computational methods. In the present work we define a more general version of the 3-color Ashkin-Teller model by introducing a 6-spin interaction term. We investigate the corresponding symmetry structure presented by our model in conjunction with an analysis of possible phase diagrams obtained by real space renormalization group techniques. The phase diagram are obtained at finite temperature in the region where the ferromagnetic behavior is predominant. Through the use of the transmissivities concepts we obtain the recursion relations in some periodical as well as aperiodic hierarchical lattices. In a first analysis we initially consider the two-color Ashkin-Teller model in order to obtain some results with could be used as a guide to our main purpose. In the anisotropic case the model was previously studied on the Wheatstone bridge by Claudionor Bezerra in his Master Degree dissertation. By using more appropriated computational resources we obtained isomorphic critical surfaces described in Bezerra's work but not properly identified. Besides, we also analyzed the isotropic version in an aperiodic hierarchical lattice, and we showed how the geometric fluctuations are affected by such aperiodicity and its consequences in the corresponding critical behavior. Those analysis were carried out by the use of appropriated definitions of transmissivities. Finally, we considered the modified 3-AT model with a 6-spin couplings. With the inclusion of such term the model becomes more attractive from the symmetry point of view. For some hierarchical lattices we derived general recursion relations in the anisotropic version of the model (3-AAT), from which case we can obtain the corresponding equations for the isotropic version (3-IAT). The 3-IAT was studied extensively in the whole region where the ferromagnetic couplings are dominant. The fixed points and the respective critical exponents were determined. By analyzing the attraction basins of such fixed points we were able to find the three-parameter phase diagram (temperature £ 4-spin coupling £ 6-spin coupling). We could identify fixed points corresponding to the universality class of Ising and 4- and 8-state Potts model. We also obtained a fixed point which seems to be a sort of reminiscence of a 6-state Potts fixed point as well as a possible indication of the existence of a Baxter line. Some unstable fixed points which do not belong to any aforementioned q-state Potts universality class was also found

Não-extensividade em percolação por ligações de longo - alcance

A linear chain do not present phase transition at any finite temperature in a one dimensional system considering only first neighbors interaction. An example is the Ising ferromagnet in which his critical temperature lies at zero degree. Analogously, in percolation like disordered geometrical systems, the critical point is given by the critical probability equals to one. However, this situation can be drastically changed if we consider long-range bonds, replacing the probability distribution by a function like . In this kind of distribution the limit α → ∞ corresponds to the usual first neighbor bond case. In the other hand α = 0 corresponds to the well know "molecular field" situation. In this thesis we studied the behavior of Pc as a function of a to the bond percolation specially in d = 1. Our goal was to check a conjecture proposed by Tsallis in the context of his Generalized Statistics (a generalization to the Boltzmann-Gibbs statistics). By this conjecture, the scaling laws that depend with the size of the system N, vary in fact with the quantitie

Atomic radiative transitions in thermo field dynamics

In this work we rederive the Lamb-Retherford energy shift for an atomic electron in the presence of a thermal radiation. Using the Dalibard, Dupont-Roc and Cohen-Tannoudji (DDC) formalism, where physical observables are expressed as convolutions of suitable statistical functions, we construct the electromagnetic field propagator of thermo field dynamics in the Coulomb gauge in order to investigate finite temperature effects on the atomic energy levels. In the same context, we also analyze the problem of the ground state stability.

On the entropy operator for the general SU(1,1) TFD formulation

In this Letter, an entropy operator for the general unitary SU(1, 1) TFD formulation is proposed and used to lead a bosonic system from zero to finite temperature. Namely, considering the closed bosonic string as the target system, the entropy operator is used to construct the thermal vacuum. The behaviour of such a state under the breve conjugation rules is analyzed and it was shown that the breve conjugation does not affect the thermal effects. From this thermal vacuum the thermal energy, the entropy and the free energy of the closed bosonic string are calculated and the appropriated thermal distribution for the system is found after the free energy minimization. (C) 2004 Elsevier B.V. All rights reserved.

Equivalence of many-photon Green's functions in the Duffin-Kemmer-Petiau and Klein-Gordon-Fock statistical quantum field theories

Using the functional integral formalism for the statistical generating functional in the statistical (finite temperature) quantum field theory, we prove the equivalence of many-photon Greens functions in the Duffin-Kennner-Petiau and Klein-Gordon-Fock statistical quantum field theories. As an illustration, we calculate the one-loop polarization operators in both theories and demonstrate their coincidence.

Closed string thermal torus from thermo field dynamics

In this Letter a topological interpretation for the string thermal vacuum in the thermo field dynamics (TFD) approach is given. As a consequence, the relationship between the imaginary time and TFD formalisms is achieved when both are used to study closed strings at finite temperature. The TFD approach starts by duplicating the system's degrees of freedom, defining an auxiliary (tilde) string. In order to lead the system to finite temperature a Bogoliubov transformation is implemented. We show that the effect of this transformation is to glue together the string and the tilde string to obtain a torus. The thermal vacuum appears as the boundary state for this identification. Also, from the thermal state condition, a Kubo-Martin-Schwinger condition for the torus topology is derived. © 2005 Elsevier B.V. All rights reserved.

Bose-Einstein condensation and free DKP field

The thermodynamical partition function of the Duffin-Kemmer-Petiau theory is evaluated using the imaginary-time formalism of quantum field theory at finite temperature and path integral methods. The DKP partition function displays two features: (i) full equivalence with the partition function for charged scalar particles and charged massive spin 1 particles; and (ii) the zero mode sector which is essential to reproduce the well-known relativistic Bose-Einstein condensation for both theories. (C) 2003 Published by Elsevier B.V.

Quantum states, thermodynamic limits, and entropy in M theory

We discuss the matching of the BPS part of the spectrum for a (super) membrane, which gives the possibility of getting the membrane's results via string calculations. In the small coupling limit of M theory the entropy of the system coincides with the standard entropy of type IIB string theory (including the logarithmic correction term). The thermodynamic behavior at a large coupling constant is computed by considering M theory on a manifold with a topology T-2 x R-9. We argue that the finite temperature partition functions (brane Laurent series for p not equal 1) associated with the BPS p-brane spectrum can be analytically continued to well-defined functionals. It means that a finite temperature can be introduced in brane theory, which behaves like finite temperature field theory. In the limit p --> 0 (point particle limit) it gives rise to the standard behavior of thermodynamic quantities.

Entropy and thermodynamic limits in M-theory

The matching of the BPS part of the (super) membrane's spectrum enables one to obtain membrane's results via string calculations. We compute the thermodynamic behavior at large coupling constant by considering M-theory on a manifold with topology T-2 X R-9. In the small coupling limit of M-theory the entropy coincides with the standard entropy of type IIB strings. We claim that the finite temperature partition functions associated with BPS p-brane spectrum can be analytically continued to well-defined functionals. This means that finite temperature can be introduced in brane theory. For the point particle limit (p --> 0) the entropy has the standard behavior of thermodynamic quantities.

General unitary SU(1,1) TFD formulation

In this Letter we discuss a generalization for the thermal Bogoliubov transformation in the context of a Hermitian general SU(1,1) transformation generator. The TFD tilde conjugation rules are redefined using an appropriated Tomita-Takesaki modular operator. (C) 2003 Elsevier B.V. All rights reserved.

Screened potential and quarkonia properties at high temperatures

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)