An investigation of finite-size scaling for systems with long-range interaction: The spherical model

A method is suggested for the derivation of finite-size corrections in the thermodynamic functions of systems with pair interaction potential decaying at large distancesr asr ^{–d –} , whered is the space dimensionality and>0. It allows for a unified treatment of short-range (=2) and long-range (<2) interaction. The asymptotic analysis is illustrated by the mean spherical model of general geometryL ^d–d× ^d subject to periodic boundary conditions. The Fisher-Privman equation of state is generalized to arbitrary real values ofd, 0d. It is shown that the-expansion may be used to study the breakdown of standard finite-size scaling at the borderline dimensionalities.     

On the finite-size scalling equation for the spherical model

The mean spherical model with an arbitrary interaction potential, the Fourier transform of which has a long-wavelength exponent , 0<2, is considered under periodic boundary conditions and fully finite geometry ind dimensions, when <d<2. A new form of the finite-size scaling equation for the spherical field in the critical region is derived, which relates the temperature shift to Madelung-type lattice constants. The method of derivation makes use of the Poisson summation formula and a Laplace transformation of the momentumspace correlation function.On leave of absence from Institute of Mechanics and Biomechanics, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.     

Stochastic modeling of a billiard in a gravitational field: Power law behavior of Lyapunov exponents

We consider the motion of a point particle (billiard) in a uniform gravitational field constrained to move in a symmetric wedge-shaped region. The billiard is reflected at the wedge boundary. The phase space of the system naturally divides itself into two regions in which the tangent maps are respectively parabolic and hyperbolic. It is known that the system is integrable for two values of the wedge half-angle ₁ and ₂ and chaotic for ₁<< ₂. We study the system at three levels of approximation: first, where the deterministic dynamics is replaced by a random evolution; second, where, in addition, the tangent map in each region is, replaced by its average; and third, where the tangent map is replaced by a single global average. We show that at all three levels the Lyapunov exponent exhibits power law behavior near ₁ and ₂ with exponents 1/2 and 1, respectively. We indicate the origin of the exponent 1, which has not been observed in unaccelerated billiards.     

Resistivity exponent of two-dimensional lattice animals

We calculate the average resistanceR(L) of lattice animals spanningL×L cells on the square lattice using exact and Monte Carlo methods. The dynamical resistivity exponent, defined asR(L) L , is found to be =1.36±0.07. This contradicts the Alexander-Orbach conjecture, which predicts 0.8. Our value for differs from earlier measurements of this quantity by other methods yielding =1.17±0.05 and 1.22±0.08 by Havlin et al.On leave from the Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing, China.     

Restoration of universality for the rod-to-coil transition scaling in the infinite-dimensionality limit: Exact results for directed walks

We derive scaling forms for the thermodynamic and correlation quantities for the turn-weighted fully and partially directed self-avoiding walks on the hypercubic lattices ind2. In the grand canonical (fixed fugacity per step) ensemble, the conformational rod-to-coil transition sets up in the regimew¯N=O(1), wherew is the weight of each 90° turn and¯N is the (fugacity-dependent) average number of steps. Contrary to the conventional critical phenomena wisdom, the scaling functions for the two different walk models, directed and partially directed, become universal only in the limitd.     

Identifying potential binding modes and explaining partitioning behavior using flexible alignments and multidimensional scaling

A method is described for the rapid and automatic analysis of flexible molecular alignments using multidimensional scaling and a normalized scoring scheme. A projection scheme was devised to separate orientational and conformational effects. It is shown that the approach can be utilized for the identification of common binding orientations or to the study of differences in partioning behavior. It is suggested that the method can be employed as a novel approach exploring molecular similarity as a dynamic property, so that it includes aspects of motion (by way of mutual orientations), conformations and molecular properties.     

Geometric critical exponent inequalities for general random cluster models

A set of new critical exponent inequalities,d(1 –1 /)2 –, dv(1 – 1/), andd> 1, is proved for a general class of random cluster models, which includes (independent or dependent) percolations, lattice animals (with any interactions), and various stochastic cluster growth models. The inequalities imply that the critical phenomena in the models are inevitably not mean-field-like in the dimensions one, two, and three.The present work was reported at the 56th Statistical Mechanics Meeting (Rutgers, December 1986).     

Dynamic percolation transition induced by phase separation: A Monte Carlo analysis

The percolation transition of geometric clusters in the three-dimensional, simple cubic, nearest neighbor Ising lattice gas model is investigated in the temperature and concentration region inside the coexistence curve. We consider quenching experiments, where the system starts from an initially completely random configuration (corresponding to equilibrium at infinite temperature), letting the system evolve at the considered temperature according to the Kawasaki spinexchange dynamics. Analyzing the distributionn _l(t) of clusters of sizel at timet, we find that after a time of the order of about 100 Monte Carlo steps per site a percolation transition occurs at a concentration distinctly lower than the percolation concentration of the initial random state. This dynamic percolation transition is analyzed with finite-size scaling methods. While at zero temperature, where the system settles down at a frozen-in cluster distribution and further phase separation stops, the critical exponents associated with this percolation transition are consistent with the universality class of random percolation, the critical behavior of the transient time-dependent percolation occurring at nonzero temperature possibly belongs to a different, new universality class.     

Modeling high-pressure densities at wide temperature range with volume scaling: Cyclohexane + n-hexadecane mixtures

High-pressure density data for cyclohexane + n-hexadecane mixtures at a wide temperature range was modeled with several classical equations of state (EOS) and correlative models. A modification for softening the co-volume and another for a volume scaling of the Peng–Robinson EOS (VS-PR) were proposed. The VS-PR model is able to correlate the pure component experimental data employing only five adjustable parameters, with root-mean-square deviation (RMSD) between calculated and experimental densities essentially within the experimental error. This result is superior to widely used approaches, i.e., a six parameter Tait model and six parameter volume translations (temperature and pressure dependent) for Peng–Robinson and Patel–Teja EOS. The VS-PR model also represents well the isobaric thermal expansion and the isothermal compressibility coefficients of the pure cyclohexane, a small naphthenic substance as well as a long chain n-alkane hydrocarbon, n-hexadecane. When modeling the mixture data, the use of VS-PR model of pure components along with the Redlich–Kister expansion, truncated at the first term, the density was correlated within a RMSD only 60% greater than the experimental error. The proposed model is able to accurately represent all the tested mixture data with a relatively small number of parameters.     

Linear scaling local correlation approach for solving the coupled cluster equations of large systems

A linear scaling local correlation approach is proposed for approximately solving the coupled cluster doubles (CCD) equations of large systems in a basis of orthogonal localized molecular orbitals (LMOs). By restricting double excitations from spatially close occupied LMOs into their associated virtual LMOs, the number of significant excitation amplitudes scales only linearly with molecular size in large molecules. Significant amplitudes are obtained to a very good approximation by solving the CCD equations of various subsystems, each of which is made up of a cluster associated with the orbital indices of a subset of significant amplitudes and the local environmental domain of the cluster. The combined effect of these two approximations leads to a linear scaling algorithm for large systems. By using typical thresholds, which are designed to target an energy accuracy, our numerical calculations for a wide range of molecules using the 6-31G or 6-31G* basis set demonstrate that the present local correlation approach recovers more than 98.5% of the conventional CCD correlation energy.