RAND-Based Formulations for Isothermal Multiphase Flash

SPE Journal ◽  
2018 ◽  
Vol 23 (02) ◽  
pp. 535-549 ◽  
Author(s):  
Duncan Paterson ◽  
Michael L. Michelsen ◽  
Erling H. Stenby ◽  
Wei Yan
Keyword(s):  
Equation Of State ◽  
Energy Minimization ◽  
Computational Cost ◽  
Second Order ◽  
Order Method ◽  
Equilibrium Equations ◽  
Minimization Method ◽  
Explicit Equation ◽  
Chemical Potentials ◽  
Simple Cubic

Summary Two algorithms are proposed for isothermal multiphase flash. These are referred to as modified RAND and vol-RAND. The former uses the chemical potentials and molar-phase amounts as the iteration variables, while the latter uses chemical potentials and phase volumes to cosolve a pressure-explicit equation of state (EOS) with the equilibrium equations. Compared with the conventional second-order approach using Gibbs-energy minimization, these methods are more structured, with all components in all phases treated in the same way. Both have been derived to include chemical reactions for any number of phases along with the possible simplifications for only phase equilibria. The simple structured implementation of these methods is demonstrated for modified RAND and vol-RAND. The rate of convergence of the methods presented is shown to be the same as the conventional second-order method for isothermal flash. It is demonstrated that the use of an association term [cubic plus association (CPA)] adds little additional computational cost when using vol-RAND compared with a simple cubic Soave-Redlich-Kwong (SRK) without association. The RAND methods scale better in terms of the O(n3) operations as more phases are introduced, and are computationally less expensive than the conventional Gibbs minimization method for more than three phases.

Routing Optimization with Efficient Second Order Distributed Approach Using Congestion Control Rules

2017 ◽  
Vol 7 (7) ◽  
pp. 363
Author(s):  
Jaya Pratha Sebastiyar ◽  
Martin Sahayaraj Joseph
Keyword(s):  
Congestion Control ◽  
Second Order ◽  
Back Pressure ◽  
Order Method ◽  
Delay Performance ◽  
Routing Optimization ◽  
Distributed Approach ◽  
Control Rules ◽  
Primal Dual ◽  
Queue Stability

Distributed joint congestion control and routing optimization has received a significant amount of attention recently. To date, however, most of the existing schemes follow a key idea called the back-pressure algorithm. Despite having many salient features, the first-order sub gradient nature of the back-pressure based schemes results in slow convergence and poor delay performance. To overcome these limitations, the present study was made as first attempt at developing a second-order joint congestion control and routing optimization framework that offers utility-optimality, queue-stability, fast convergence, and low delay.  Contributions in this project are three-fold. The present study propose a new second-order joint congestion control and routing framework based on a primal-dual interior-point approach and established utility-optimality and queue-stability of the proposed second-order method. The results of present study showed that how to implement the proposed second-order method in a distributed fashion.

Extraction of the Coefficient of Thermal Expansion of Thin Films from Buckled Membranes

1998 ◽  
Vol 546 ◽  
Author(s):  
V. Ziebartl ◽  
O. Paul ◽  
H. Baltes
Keyword(s):  
Thin Films ◽  
Finite Element ◽  
Thermal Expansion ◽  
Silicon Nitride ◽  
Excellent Agreement ◽  
Energy Minimization ◽  
Coefficient Of Thermal Expansion ◽  
Temperature Dependent ◽  
Minimization Method ◽  
Energy Minimization Method

AbstractWe report a new method to measure the temperature-dependent coefficient of thermal expansion α(T) of thin films. The method exploits the temperature dependent buckling of clamped square plates. This buckling was investigated numerically using an energy minimization method and finite element simulations. Both approaches show excellent agreement even far away from simple critical buckling. The numerical results were used to extract Cα(T) = α0+α1(T−T0 ) of PECVD silicon nitride between 20° and 140°C with α0 = (1.803±0.006)×10−6°C−1, α1 = (7.5±0.5)×10−9 °C−2, and T0 = 25°C.

A second-order method for convex1-regularized optimization with active-set prediction

2016 ◽  
Vol 31 (3) ◽  
pp. 605-621 ◽  
Author(s):  
N. Keskar ◽  
J. Nocedal ◽  
F. Öztoprak ◽  
A. Wächter
Keyword(s):  
Second Order ◽  
Order Method ◽  
Active Set ◽  
Regularized Optimization

scholarly journals Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)

2021 ◽  
Vol 8 ◽  
Author(s):  
Qin Yang ◽  
Marco Mendolicchio ◽  
Vincenzo Barone ◽  
Julien Bloino
Keyword(s):  
Perturbation Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Computational Cost ◽  
Theoretical Data ◽  
Infrared Region ◽  
Second Order ◽  
Basis Set ◽  
Molecular Systems ◽  
The Impact

Vibrational spectroscopy represents an active frontier for the identification and characterization of molecular species in the context of astrochemistry and astrobiology. As new missions will provide more data over broader ranges and at higher resolution, especially in the infrared region, which could be complemented with new spectrometers in the future, support from laboratory experiments and theory is crucial. In particular, computational spectroscopy is playing an increasing role in deepening our understanding of the origin and nature of the observed bands in extreme conditions characterizing the interstellar medium or some planetary atmospheres, not easily reproducible on Earth. In this connection, the best compromise between reliability, feasibility and ease of interpretation is still a matter of concern due to the interplay of several factors in determining the final spectral outcome, with larger molecular systems and non-covalent complexes further exacerbating the dichotomy between accuracy and computational cost. In this context, second-order vibrational perturbation theory (VPT2) together with density functional theory (DFT) has become particularly appealing. The well-known problem of the reliability of exchange-correlation functionals, coupled with the treatment of resonances in VPT2, represents a challenge for the determination of standardized or “black-box” protocols, despite successful examples in the literature. With the aim of getting a clear picture of the achievable accuracy and reliability of DFT-based VPT2 calculations, a multi-step study will be carried out here. Beyond the definition of the functional, the impact of the basis set and the influence of the resonance treatment in VPT2 will be analyzed. For a better understanding of the computational aspects and the results, a short summary of vibrational perturbation theory and the overall treatment of resonances for both energies and intensities will be given. The first part of the benchmark will focus on small molecules, for which very accurate experimental and theoretical data are available, to investigate electronic structure calculation methods. Beyond the reliability of energies, widely used for such systems, the issue of intensities will also be investigated in detail. The best performing electronic structure methods will then be used to treat larger molecular systems, with more complex topologies and resonance patterns.

scholarly journals 1S0 Pairing Gaps, Chemical Potentials and Entrainment Matrix in Superfluid Neutron-Star Cores for the Brussels–Montreal Functionals

Universe ◽  
2021 ◽  
Vol 7 (12) ◽  
pp. 470
Author(s):  
Valentin Allard ◽  
Nicolas Chamel
Keyword(s):  
Neutron Star ◽  
Equation Of State ◽  
Neutron Stars ◽  
Physical Meaning ◽  
Outer Core ◽  
Time Dependent ◽  
Hartree Fock ◽  
Chemical Potentials ◽  
Bogoliubov Equations ◽  
Flow Velocities

Temperature and velocity-dependent 1S0 pairing gaps, chemical potentials and entrainment matrix in dense homogeneous neutron–proton superfluid mixtures constituting the outer core of neutron stars, are determined fully self-consistently by solving numerically the time-dependent Hartree–Fock–Bogoliubov equations over the whole range of temperatures and flow velocities for which superfluidity can exist. Calculations have been made for npeμ in beta-equilibrium using the Brussels–Montreal functional BSk24. The accuracy of various approximations is assessed and the physical meaning of the different velocities and momentum densities appearing in the theory is clarified. Together with the unified equation of state published earlier, the present results provide consistent microscopic inputs for modeling superfluid neutron-star cores.

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