FLASK-SG: A program to compute chemical equilibria in metamorphic petrology

Chemical equilibrium calculation program for metamorphic petrology, FLASK-SG, was written for Unix variants (Linux, IRIX, Tru64 UNIX). It is also ported to Windows 95/98. The user specifies a temperature, pressure, and substance amounts (in moles of any chemical formula in C–H–O–Si–Al–Ti–Fe–Mn–Mg–Ca–Na–K system) to this program, then it calculates the stable mineral assemblage, mineral amounts, and gas composition under the given conditions using Gibbs free energy minimization method with the Holland and Powell (1990) data set. Searching algorithm for the stable mineral assemblage is the Metropolis Monte Carlo method. The coding language is C++, and experimental object oriented programming style is adopted to make the main program part as a class library. Model-dependent functions such as fugacity coefficients and activities are implemented as virtual methods of the “systems” class, so they can be easily changed as methods of inherited class from the “systems” class. These characteristics are aimed for a future “simulation kit”.     

Size optimization of space trusses using Big Bang–Big Crunch algorithm

A Hybrid Big Bang–Big Crunch (HBB–BC) optimization algorithm is employed for optimal design of truss structures. HBB–BC is compared to Big Bang–Big Crunch (BB–BC) method and other optimization methods including Genetic Algorithm, Ant Colony Optimization, Particle Swarm Optimization and Harmony Search. Numerical results demonstrate the efficiency and robustness of the HBB–BC method compared to other heuristic algorithms.     

Thermodynamic assessments of binary phase diagrams in organic and polymeric systems

The Sanchez–Lacombe (SL) model and the Flory–Huggins model were used for the calculation of binary phase diagrams in organic and polymer systems, respectively. The thermodynamic parameters of the liquid and gas phases in acetone–carbon disulfide (CS₂), butane–heptane, cyclohexane–aniline systems, and liquid phases in polystyrene–polybutadiene and polystyrene–bisphenol A poly-carbonate systems were optimized, based on the experimental data. The calculated results with various pressures are in good agreement with the experimental data. It is hoped that this method will be widely applied in the prediction of binary phase diagrams in organic and polymer systems.     

A thermodynamic description of the Al–Ca–Zn ternary system

A comprehensive thermodynamic database of the Al–Ca–Zn ternary system is presented for the first time. Critical assessment of the experimental data and re-optimization of the binary Al–Zn and Al–Ca systems have been performed. The optimized model parameters of the third binary system, Ca–Zn, are taken from the previous assessment of the Mg–Ca–Zn system by the same authors. All available as well as reliable experimental data both for the thermodynamic properties and phase boundaries are reproduced within experimental error limits. In the present assessment, the modified quasichemical model in the pair approximation is used for the liquid phase and Al_FCC phase of the Al–Zn system to account for the presence of the short-range ordering properly. Two ternary compounds reported by most of the research works are considered in the present calculation. The liquidus projections and vertical sections of the ternary systems are also calculated, and the invariant reaction points are predicted using the constructed database.     

First-principles calculations assisted thermodynamic assessment of the Pt–Ga–Ge ternary system

The Pt–Ga–Ge ternary system was thermodynamically assessed by the CALPHAD (CALculaton of PHAse Diagram) approach with help of first-principles calculations. Firstly, the formation enthalpies of the Pt–Ge and Pt–Ga compounds were calculated by the first-principles method. Subsequently, the Pt–Ge system was modeled and the Pt–Ga system was re-assessed. The solution phases, Liquid, Diamond_A4 (Ge) and Fcc_A1 (Pt), were modeled as substitutional solutions, of which the excess Gibbs energy was formulated with the Redlich–Kister polynomial. The binary intermetallics, Ga₇Pt₃, Ga₂Pt, Ga₃Pt₂, GaPt, Ga₃Pt₅, GaPt₂, Ge₂Pt, Ge₃Pt₂, GePt, Ge₂Pt₃ and GePt₂, were treated as stoichiometric compounds while GePt₃ was described with a two-sublattice model. Finally, based on the currently optimized Pt–Ga and Pt–Ge binary systems along with the already assessed Ga–Ge system, phase equilibria in the Pt–Ga–Ge ternary system were extrapolated. The isothermal sections at 473 K, 973 K and 1073 K of the ternary system were calculated, showing good agreement with the experimental data. In addition, the liquidus projection of the Pt–Ga–Ge ternary system was predicted using the obtained model parameters.     

Construction of modified embedded atom method potentials for the study of the bulk phase behaviour in binary Pt–Rh, Pt–Pd, Pd–Rh and ternary Pt–Pd–Rh alloys

A first attempt is made to simulate the solid part of the phase diagram of the ternary Pt–Pd–Rh system. To this end, Monte Carlo (MC) simulations are combined with the Modified Embedded Atom Method (MEAM) and optimised parameters entirely based on Density Functional Theory (DFT) data. This MEAM potential is first validated by calculating the heat of mixing or the demixing phase boundary for the binary subsystems Pt–Rh, Pt–Pd and Pd–Rh. For the disordered alloy systems Pt–Rh and Pt–Pd, the MC/MEAM simulation results show a slightly exothermic heat of mixing, thereby contradicting any demixing behaviour, in agreement with other theoretical results. For the Pd–Rh system the experimentally observed demixing region is very well reproduced by the MC/MEAM simulations. The extrapolation of the MEAM potentials to ternary systems is next validated by comparing DFT calculations for the energy of formation of ordered Pt–Pd–Rh compounds with the corresponding MEAM energies. Finally, the validated potential is used for the calculation of the ternary phase diagram at 600 K.     

On global stabilization of Burgers’ equation by boundary control

Although often referred to as a one-dimensional “cartoon” of Navier–Stokes equation because it does not exhibit turbulence, the Burgers equation is a natural first step towards developing methods for control of flows. Recent references include Burns and Kang [Nonlinear Dynamics 2 (1991) 235–262], Choi et al. [J. Fluid Mech. 253 (1993) 509–543], Ito and Kang [SIAM J. Control Optim. 32 (1994) 831–854], Ito and Yan [J. Math. Anal. Appl. 227 (1998) 271–299], Byrnes et al. [J. Dynam. Control Systems 4 (1998) 457–519] and Van Ly et al. [Numer. Funct. Anal. Optim. 18 (1997) 143–188]. While these papers have achieved tremendous progress in local stabilization and global analysis of attractors, the problem of global asymptotic stabilization has remained open. This problem is non-trivial because for large initial conditions the quadratic (convective) term – which is negligible in a linear/local analysis – dominates the dynamics. We derive nonlinear boundary control laws that achieve global asymptotic stability. We consider both the viscous and the inviscid Burgers’ equation, using both Neumann and Dirichlet boundary control. We also study the case where the viscosity parameter is uncertain, as well as the case of stochastic Burgers’ equation. For some of the control laws that would require the measurement in the interior of the domain, we develop the observer-based versions.     

Ab initio calculation of the BCC Fe–Al–Mo (Iron–Aluminum–Molybdenum) phase diagram: Implications for the nature of the phase

The metastable phase diagram of the BCC-based ordering equilibria in the Fe–Al–Mo system has been calculated via a truncated cluster expansion, through the combination of Full-Potential-Linear augmented Plane Wave (FP-LAPW) electronic structure calculations and of Cluster Variation Method (CVM) thermodynamic calculations in the irregular tetrahedron approximation. Four isothermal sections at 1750 K, 2000 K, 2250 K and 2500 K are calculated and correlated with recently published experimental data on the system. The results confirm that the critical temperature for the order–disorder equilibrium between Fe₃Al–D0₃ and FeAl–B2 is increased by Mo additions, while the critical temperature for the FeAl–B2/A2 equilibrium is kept approximately invariant with increasing Mo contents. The stabilization of the Al-rich A2 phase in equilibrium with overstoichiometric B2–(Fe,Mo)Al is also consistent with the attribution of the A2 structure to the τ₂ phase, stable at high temperatures in overstoichiometric B2–FeAl.     

Thermodynamic modeling of the Mg–Ge–Pb system

All available thermodynamic and phase diagram data of the Mg–Ge and Mg–Pb binary systems, and the Mg–Ge–Pb ternary system have been critically evaluated and all reliable data have been simultaneously optimized to obtain one set of model parameters for the Gibbs energies of the liquid and all solid phases as functions of composition and temperature. The liquid phase was modeled using the Modified Quasichemical Model in order to describe the strong ordering in Mg–Ge and Mg–Pb liquid. Mg₂Ge–Mg₂Pb solid solution phase was modeled with consideration of a solid miscibility gap. All calculations were performed using the FactSage thermochemical software.     

The effect of strategic alignment on the use of IS-based resources for competitive advantage

Persuasive evidence has described the strategic use of information resources in organizations. As a result, IS researchers have sought empirically to link that use to improved organizational performance. However, this alignment-performance relationship has been difficult to confirm.The current study contributes by distinguishing the alignment of the information systems plan with the business plan (ISP–BP) and the reciprocal alignment (BP–ISP). The study used 107 matched pairs of IS executives and other senior executives. Analysis showed that for IS executives both ISP–BP and BP–ISP alignment predicted the use of IS-based resources for competitive advantage. However, for other senior executives, only ISP–BP alignment predicted it. Study results suggest both groups of subjects share an understanding of the role of ISP–BP in creating competitive advantage from their information systems investments. However, the lack of a shared understanding of BP–ISP alignment may prevent organizations from achieving that advantage.     

Thermodynamic assessments of the Ni–Pt and Al–Ni–Pt systems

The Ni–Pt system is assessed using the CALPHAD method. The four fcc-based phases, i.e. disordered solid solution phase, Ni₃Pt–L1₂, NiPt–L1₀ and NiPt₃–L1₂, are described by a four-sublattice model. The calculated thermodynamic properties and order/disorder phase transformations are in good agreement with the experimental data. In order to facilitate the assessment, first-principles pseudopotential calculations are also performed to calculate the enthalpy of formation at 0 K, and comparison with the assessed values is discussed. By combining the assessments of Al–Ni and Al–Pt, the Al–Ni–Pt ternary system is assessed within a narrow temperature range, focusing on the fcc-based phases and their phase equilibria with B2 phase.     

A new equation of state and Fortran 77 program to calculate vapor–liquid phase equilibria of CH4–H2O system at low temperatures

A new equation of state (EOS) and the corresponding computer program package VLEWM are developed to calculate vapor–liquid phase equilibria and volumetric properties of CH₄–H₂O system at low temperatures. The EOS can predict vapor–liquid equilibria and volumetric properties of CH₄–H₂O system accurately at temperatures 273–383 K, and at pressures 0–1000 bar. The program package VLEWM is written in FORTRAN 77. It provides two main functions: (1) to calculate the composition in vapor phase and liquid phase of CH₄–H₂O system at equilibrium and (2) to judge the phase and to calculate molar volume of CH₄–H₂O mixture.     

Learning to Be Thoughtless: Social Norms and Individual Computation

This paper extends the literature on the evolution of norms with anagent-based modelcapturing a phenomenon that has been essentially ignored, namely thatindividual thought – orcomputing – is often inversely related to the strength of a social norm.Once a norm isentrenched, we conform thoughtlessly. In this model, agents learn how tobehave (what normto adopt), but – under a strategy I term Best Reply to Adaptive SampleEvidence – they also learnhow much to think about how to behave. How much they are thinking affects howthey behave,which – given how others behave – affects how much they think. Inshort, there is feedbackbetween the social (inter-agent) and internal (intra-agent) dynamics. Inaddition, we generate thestylized facts regarding the spatio-temporal evolution of norms: localconformity, global diversity,and punctuated equilibria.     

Sturm–Liouville problems with discontinuities at two points

In this paper we extend some spectral properties of regular Sturm–Liouville problems to those which consist of a Sturm–Liouville equation with piecewise continuous potentials together with eigenparameter-dependent boundary conditions and four supplementary transmission conditions. By modifying some techniques of [C.T. Fulton, Two-point boundary value problems with eigenvalue parameter contained in the boundary conditions, Proc. Roy. Soc. Edinburgh Sect. A 77 (1977) 293–308; E. Tunç, O.Sh. Muhtarov, Fundamental solutions and eigenvalues of one boundary-value problem with transmission conditions, Appl. Math. Comput. 157 (2004) 347–355; O.Sh. Mukhtarov, E. Tunç, Eigenvalue problems for Sturm–Liouville equations with transmission conditions, Israel J. Math. 144 (2004) 367–380] and [O.Sh. Mukhtarov, M. Kadakal, F.Ş. Muhtarov, Eigenvalues and normalized eigenfunctions of discontinuous Sturm–Liouville problem with transmission conditions, Rep. Math. Phys. 54 (2004) 41–56], we give an operator-theoretic formulation for the considered problem and obtain asymptotic formulae for the eigenvalues and eigenfunctions.     

Fidelity of Gaussian Channels

A noisy Gaussian channel is defined as a channel in which an input field mode is subjected to random Gaussian displacements in phase space. We introduce the quantum fidelity of a Gaussian channel for pure and mixed input states, and we derive a universal scaling law of the fidelity for pure initial states. We also find the maximum fidelity of a Gaussian channel over all input states. Quantum cloning and continuous-variable teleportation are presented as physical examples of Gaussian channels to which the fidelity results can be applied.Presented at the 36th Symposium on Mathematical Physics, “Open Systems & Quantum Information”, Toruń, Poland, June 9–12, 2004.Supported in part by US O.ce of Naval Research Grant No. N00014–03–1–0426.Supported in part by KBN Grant No. PBZ–Min–008/P03/03     

Improving children’s reading comprehension and use of strategies through computer-based strategy training

In this study, the attention–selection–organization–integration–monitoring (ASOIM) model, revised from Mayer’s [Mayer, R. E. (1996). Learning strategies for making sense out of expository text: The SOI model for guiding three cognitive processes in knowledge construction. Educational Psychology Review, 8, 357–371] SOI model of text comprehension, was used as a foundation to design a multi-strategy based system, which was named Computer Assisted Strategy Teaching and Learning Environment (CASTLE). CASTLE aims to enhance learners’ abilities of using reading strategies and text comprehension. The effects of CASTLE on students with different reading abilities were empirically evaluated. 130 sixth graders took part in an 11-week computer-based reading strategies course. The results show that CASTLE helps to enhance the students’ use of strategies and text comprehension at all ability levels.     

Animating the Language Machine: Computers and Performance

A range of inter-disciplinarydiscourses consider the computer-mediatedwriting space as a unique performance mediumwith characteristic protocols. Drawing oncontemporary performance theory, literarycriticism, and communication theory, the authorproposes that technologists, academics, andartists are developing idiomatic rhetorics – alingua franca – to explore the technicaland expressive properties of the new ``languagemachines' and their hypertextual environments.The role of improvisation – and itscross-disciplinary protocols – provides afurther focus in the discussion of computingpractice and performance.     

Development of communication protocols using algebraic and temporal specifications

The paper pursues two main goals. First, an attempt is made to specify and verify protocols in a completely rigorous manner using the formalisms of temporal logic and algebraic specification. Second––and even more important––the protocol specifications are not presented as monolithic pieces of text, but rather are developed in a stepwise process, evolving from simple genotypes into the final complex products. This is illustrated with selected fragments of the TCP/IP protocol.