NBS/NRC Wasserdampftafeln

Haar, Lester; Gallagher, John S.; Kell, G. S.; Grigull, Ulrich

doi:10.1007/978-3-642-52087-7

Cited by 115 publications

(144 citation statements)

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“…To generate the starting coordinates and velocities of the lowest temperature replica (280 K), the starting structure (i.e. the NMR structure for the native REMD simulation or the nonnative REMD simulation) was steepest descents (SD) minimized for 1000 steps, and then solvated in a box of water at 0.99983 g/ml, approximately the experimental density of water at 280 K (Kell 1967;Haar et al 1984). The water box size was bigger in the second REMD simulation because its starting structure was expanded relative to the native state.…”

Section: Methodsmentioning

confidence: 99%

“…The starting coordinates and velocities of the other replicas in the REMD simulations were generated by an iterative scheme: to initiate the k th replica, the box size was increased such that the water density matched the experimental density for the desired temperature, where available (Kell 1967;Haar et al 1984). Linear interpolation between experimental densities for target temperatures not reported (Kell 1967;Haar et al 1984) was used in other cases.…”

Section: Methodsmentioning

confidence: 99%

“…Linear interpolation between experimental densities for target temperatures not reported (Kell 1967;Haar et al 1984) was used in other cases. The target temperature, (280 + 4*k) K, was determined on the assumption that the net kinetic energy gain (after equilibration) is equal to half the total energy input in the system.…”

Section: Methodsmentioning

confidence: 99%

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Exploring the energy landscape of protein folding using replica-exchange and conventional molecular dynamics simulations

Beck

White

Daggett

2007

Journal of Structural Biology

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Two independent replica-exchange molecular dynamics (REMD) simulations with an explicit water model were performed of the Trp-cage mini-protein. In the first REMD simulation, the replicas started from the native conformation, while in the second they started from a nonnative conformation. Initially, the first simulation yielded results qualitatively similar to those of two previously published REMD simulations: the protein appeared to be over-stabilized, with the predicted melting temperature 50-150 K higher than the experimental value of 315 K. However, as the first REMD simulation progressed, the protein unfolded at all temperatures. In our second REMD simulation, which starts from a nonnative conformation, there was no evidence of significant folding. Transitions from the unfolded to the folded state did not occur on the timescale of these simulations, despite the expected improvement in sampling of REMD over conventional molecular dynamics (MD) simulations. The combined 1.42 s of simulation time was insufficient for REMD simulations with different starting structures to converge. Conventional MD simulations at a range of temperatures were also performed. In contrast to REMD, the conventional MD simulations provide an estimate of Tm in good agreement with experiment. Furthermore, the conventional MD is a fraction of the cost of REMD and continuous, realistic pathways of the unfolding process at atomic resolution are obtained.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Exploring the energy landscape of protein folding using replica-exchange and conventional molecular dynamics simulations

Beck

White

Daggett

2007

Journal of Structural Biology

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“…These quantities specify all the liquid material properties, which were determined by means of the Haar-Gallagher-Kell equation of state [44]. The values of the material properties for water are listed in Table 1.…”

Section: Parameters Of the Systemmentioning

confidence: 99%

Classification of the bifurcation structure of a periodically driven gas bubble

Varga

Hegedűs

2016

Nonlinear Dyn

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The bifurcation structure of a periodically driven spherical gas/vapour bubble is examined by means of methods of nonlinear analysis. The study of Behnia and his coworkers [1] revealed that the bifurcation structures with the pressure amplitude of the excitation as control parameter are structurally similar provided that R E ω is kept constant. In the present paper, this problem is revisited. Analytical and numerical investigations of the bubble oscillator, which is the Keller-Miksis equation, are presented. It is shown that the validity range of Behnia's condition is governed by the viscosity and the surface tension, and holds only for relatively large bubbles. In water, the effect of viscosity is negligible, and the surface tension plays significant role at bubble size lower than approximately 5 µm.

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“…For water and steam the equations according to [18], for the flue gas the correlations according to [19] and for the pipe material the formulas according to [20] are used. In addition to the temperature the properties for the flue gas depends also on the flue gas composition, which is an input parameter in DBS.…”

Section: Physical Propertiesmentioning

confidence: 99%

How can the heat transfer correlations for finned-tubes influence the numerical simulation of the dynamic behavior of a heat recovery steam generator?

Walter¹,

Hofmann²

2011

Applied Thermal Engineering

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This paper presents the results of a theoretical investigation on the influence of different heat transfer correlations for finned-tubes to the dynamic behavior of a heat recovery steam generator (HRSG). The investigation was done for a vertical type natural circulation HRSG with 3 pressure stages under hot start-up and shutdown conditions. For the calculation of the flue gas side heat transfer coefficient the well known correlations for segmented finned-tubes according to Schmidt, VDI and ESCOA T M (traditional and revised) as well as a new correlation, which was developed at the Institute for Energy Systems and Thermodynamics, are used. The simulation results show a good agreement in the overall behavior of the boiler between the different correlations. But there are still some important differences found in the detail analysis of the boiler behavior. ζ Pressure loss coefficient [-]

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NBS/NRC Wasserdampftafeln

Cited by 115 publications

References 0 publications

Exploring the energy landscape of protein folding using replica-exchange and conventional molecular dynamics simulations

Exploring the energy landscape of protein folding using replica-exchange and conventional molecular dynamics simulations

Classification of the bifurcation structure of a periodically driven gas bubble

How can the heat transfer correlations for finned-tubes influence the numerical simulation of the dynamic behavior of a heat recovery steam generator?

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