Thermodynamics of simple models of associating fluids: primitive models of ammonia,methanol, ethanol and water

Thermodynamic P-V-T properties of primitive models that descend directly from realistic Hamiltonians and reproduce the structure of real fluids have been studied both by means of theory and computer simulations. Analytic expressions for the Helmholtz free energy of four typical associating fluids, ammonia, methanol, ethanol and water, have been derived using the thermodynamic perturbation theory. Whereas for the models which allow only single bonding of each site the first-order theory is sufficient, for models in which some sites may form simultaneously up to two bonds the theory has to be extended to the second order. Comparison with simulation data shows that the theory is very accurate and has therefore also been used to determine vapour–liquid equilibria. We have found fundamental differences in the behaviour of different models; these differences are linked to the properties of the hydrogen-bond network that are discussed in detail.     

From realistic to simple models of associating fluids. II. Primitive models of ammonia,ethanol and models of water revisited

Recently developed methodology to construct primitive models of associating fluids directly from realistic intermolecular potential functions is applied to ammonia, ethanol and several models of water. Hard cores of the molecules are pictured as fused hard-sphere bodies defined by composite short-range repulsions, and the Coulombic repulsions and attractions are approximated by hard-sphere and square-well potentials, respectively. Hard-sphere diameters are determined directly from the parent potential using a theoretical route and the range of the square-well attraction is adjusted using constraints imposed on hydrogen bonding. It is shown that the developed primitive models, despite their simplicity and lack of any long-range interactions, are able to reproduce the structural properties (the set of the site–site correlation functions) of the parent realistic models and may thus serve well as a reference in the perturbation theory.     

From realistic to simple models of fluids. III. Primitive models of carbon dioxide,hydrogen sulphide and acetone,and their properties

Recently developed methodology to construct primitive models of associating fluids as direct descendants of complex realistic intermolecular potential functions [L. Vl?ek, I. Nezbeda. Molec. Phys., 102, 485 (2004).] is extended to polar fluids and applied to three substances of practical importance: quadrupolar carbon dioxide, and dipolar hydrogen sulphide and acetone. It is shown that the structural properties (in terms of the site–site correlation functions) of the primitive models of polar fluids reproduce very well those of their parent realistic models but, nonetheless, they perform worse than in the case of associating fluids. A number of thermodynamic properties of the developed models obtained by computer simulations is also reported (for their later use in theoretical investigation) and discussed.     

Prong cross-sections from a realistic two-component model

The inclusive pp → pX data, supporting a large triple Pomeron contribution, is invoked to predict the diffractive multiplicity distributions. Poisson decay is assumed for the excited cluster. The predicted diffractive prong cross-sections agree with the empirical estimates at 200 $\text{GeV}\text{c}$ and suggest a significant broadening at 1500 $\text{GeV}\text{c}$ (giving a rise in σ_T ～ 2.5 mb). Consequently the full prong distribution should develop no dip.     

Coil-globule transition in a realistic model of N-isopropylacrylamide: Numerical simulation

A number of homopolymers and copolymers are studied in numerical experiments with allowance for the realistic chemical structure of macromolecules. The method of molecular dynamics is used to determine the temperature of the coil-globule transition in a single macromolecule of N-isopropylacrylamide, as well as to study the coil-globule transition temperature in relation to the degree of fragmentation of N-isopropylacrylamide and methacrylic acid copolymers.     

Probabilistic sequence alignments: realistic models with efficient algorithms

Alignment algorithms usually rely on simplified models of gaps for computational efficiency. Based on correspondences between alignments and structural models for nucleic acids, and using methods from statistical mechanics, we show that alignments with realistic laws for gaps can be computed with fast algorithms. Improved performances of probabilistic alignments with realistic models of gaps are illustrated. By contrast with optimization-based alignments, such improvements with realistic laws are not observed. General perspectives for biological and physical modelings are mentioned.     

Toward realistic effective models of quantum-Hall edges

We have investigated the dynamical properties of edge excitations in the (fractional) quantum-Hall regime for a sharp confining potential, emphasizing the effects resulting from the presence of long-range interaction. Our study uses chiral-Luttinger-liquid models that are motivated by the close analogy between the physics of edge excitations and that of plasmons in quasi-one-dimensional electron systems. We find that incorporating realistic long-range interaction is especially important for multi-branch edges. Results are presented for the tunneling-IV-curve power-law exponent and the two-terminal conductance.     

Towards a realistic composite model of quarks and leptons

Within the context of the 't Hooft anomaly matching scheme, some guiding principles for model building are discussed with an eye to low-energy phenomenology. It is argued that Λ_ch (chiral symmetry breaking scale of the global color-flavor group G_CF) ≈ Λ_MC (metacolor scale) and Λ_gCF (unification scale of the gauge subgroup of G_CF) ≲ Λ_ch. As illustrations of the method, two composite models are suggested that can give rise to three or four generations of ordinary quarks and leptons without exotic fermions.     

From semiconductors to superconductors: a simple model for pseudogaps

We consider a two-dimensional semiconductor with a local attraction among the carriers. We study the ground state of this system as a function of the semiconductor gap. We find a direct transition from a superconducting to an insulating phase for no doping at a critical value, the single particle excitations being always gapped. For finite doping we find a smooth crossover. We calculate the critical temperature due to both the particle excitations and the Berezinkii-Kosterlitz-Thouless transition. Received 8 December 1998     

Towards a realistic model of Higgsless electroweak symmetry breaking

We present a 5D gauge theory in warped space based on a bulk SU(2)L x SU(2)R x U(1)(B-L) gauge group where the gauge symmetry is broken by boundary conditions. The symmetry breaking pattern and the mass spectrum resemble that in the standard model (SM). To leading order in the warp factor the rho parameter and the coupling of the Z (S parameter) are as in the SM, while corrections are expected at the level of a percent. From the anti-de Sitter (AdS) conformal field theory point of view the model presented here can be viewed as the AdS dual of a (walking) technicolorlike theory, in the sense that it is the presence of the IR brane itself that breaks electroweak symmetry, and not a localized Higgs on the IR brane (which should be interpreted as a composite Higgs model). This model predicts the lightest W, Z, and gamma resonances to be at around 1.2 TeV, and no fundamental (or composite) Higgs particles.     

Variational calculations of realistic models of nuclear matter

We report variational calculations of nuclear matter with a semi-realistic Reid v₁₂ model, and a realistic v₁₄ model of the two-nucleon interaction operator. The v₁₄ model fits the available nucleon-nucleon scattering data up to 425 MeV lab energy, and has relatively weak L² and $\text{(}\text{L}\text{·}\text{S}\text{)}{}^2$ interactions in addition to the standard central, tensor and ($\text{L}\text{·}\text{S}$). The L² and $\text{(}\text{L}\text{·}\text{S}\text{)}{}^2$ interactions are treated semiperturbatively; their contribution reduces the overbinding of nuclear matter. However, the equilibrium k_F = 1.7 fm^?1 and E₀ = ?17.5 MeV obtained with the v₁₄ model are both higher than their empirical values k_F = 1.33 fm^? and E₀ = ?16 MeV. We assume that the difference between the calculated and empirical E(ρ) is entirely due to three-nucleon interactions (TNI). The TNI contributions are phenomenologically added to the nuclear matter energy, and their parameters are adjusted to obtain the correct equilibrium energy, density and compressibility. The required TNI contributions appear to be of reasonable magnitude.     

Decoherence in continuous measurements: From models to phenomenology

Decoherence is the name for the complex of phenomena leading to appearance of classical features of quantum systems. In the present paper decoherence in continuous measurements is analyzed with the help of restricted path integrals (RPI) and (equivalently in simple cases) complex Hamiltonians. A continuous measurement results in a readout giving information in the classical form on the evolution of the measured quantum system. The quantum features of the system reveal themselves in the variation of possible measurement readouts. For example, the monitoring energy of a multi-level system may visualize a transition between levels as a process evolving in time but with an unavoidable quantum noise. Decoherence of a continuously measured system is completely determined by the measurement readout, i.e., by the information recorded in its environment. It is shown that the ideology of RPI makes the Feynman version of quantum mechanics closed, contrary to the conventional operator form of quantum mechanics which needs quantum theory of measurement as a necessary additional part.     

Stochastic resonance in a realistic model for surface adsorption

We study a model for a monolayer single adsorbate system used to describe pattern formation on adsorbates with lateral interactions, when it is submitted to pressure oscillations. Through numerical and analytical (based on a two-state approximation) methods to analyze the existence of stochastic resonance in such a bistable system. This is a first step toward the study of resonant phenomena in adsorbate systems with moving fronts and/or with presence of micro-reactors or spots.     

From calls to communities: a model for time-varying social networks

Social interactions vary in time and appear to be driven by intrinsic mechanisms thatshape the emergent structure of social networks. Large-scale empirical observations ofsocial interaction structure have become possible only recently, and modelling theirdynamics is an actual challenge. Here we propose a temporal network model which builds onthe framework of activity-driven time-varying networks with memory. Themodel integrates key mechanisms that drive the formation of social ties – socialreinforcement, focal closure and cyclicclosure, which have been shown to give rise to community structure andsmall-world connectedness in social networks. We compare the proposed model with areal-world time-varying network of mobile phone communication, and show that they shareseveral characteristics from heterogeneous degrees and weights to rich communitystructure. Further, the strong and weak ties that emerge from the model follow similarweight-topology correlations as real-world social networks, including the role of weakties.     

From flavour to SUSY flavour models

If supersymmetry (SUSY) will be discovered, successful models of flavour not only have to provide an explanation of the flavour structure of the Standard Model fermions, but also of the flavour structure of their scalar superpartners. We discuss aspects of such “SUSY flavour” models, towards predicting both flavour structures, in the context of supergravity (SUGRA). We point out the importance of carefully taking into account SUSY-specific effects, such as 1-loop SUSY threshold corrections and canonical normalisation, when fitting the model to the data for fermion masses and mixings. This entangles the flavour model with the SUSY parameters and leads to interesting predictions for the sparticle spectrum. We demonstrate these effects by analyzing an example class of flavour models in the framework of an SU(5) Grand Unified Theory with a family symmetry with real triplet representations. For flavour violation through the SUSY soft breaking terms, the class of models realises a scheme we refer to as “Trilinear Dominance”, where flavour violation effects are dominantly induced by the trilinear terms.     

Diffusivity and conductivity of a primitive model electrolyte in a nanopore

Equilibrium and non-equilibrium molecular dynamics simulations are applied to obtain the diffusion coefficient and electric conductivity of ions in dilute electrolytes confined in neutral cylindrical pores. The electrolyte is described with the restricted primitive model and the wall of the pore is modelled as a soft wall. The equilibrium molecular dynamics simulations show that the axial diffusion coefficient of ions decreases with increasing confinement. For a fixed pore radius the diffusion coefficient decreases with increasing number density of the ions. The current response of the system to an applied electric field is maintained at constant temperature by Gaussian isokinetic equations of motion, and at constant concentration by periodic boundary conditions with recycling of ions in the axial direction. The electric conductivity is calculated from the current density and the electric field applied for different pore sizes. In contrast to the trend in diffusivity, conductivity increases slightly in smaller pores. For a very small pore, however, conductivity is lower than the bulk, because oppositely charged ions moving in opposite directions under the electric field cannot avoid collisions with each other in a narrow channel.     

From screening to confinement in a Higgs-like model

We investigate a recently proposed Higgs-like model [G. Gabadadze, R.A. Rosen, arXiv:0811.4423 [hep-th]], in the framework of a gauge-invariant but path-dependent variables formalism. We compute the static potential between test charges in a condensate of scalars and fermions. In the case of charged massive scalar we recover the screening potential. On the other hand, in the Higgs case, with a “tachyonic” mass term and a quartic potential in the Lagrangian, unexpected features are found. It is observed that the interaction energy is the sum of an effective-Yukawa and a linear potential, leading to the confinement of static charges.