Automatized determination of fundamental equations of state based on molecular simulations in the cloud

2016 ◽  
Vol 425 ◽  
pp. 84-92 ◽  
Author(s):  
Andreas Köster ◽  
Tao Jiang ◽  
Gábor Rutkai ◽  
Colin W. Glass ◽  
Jadran Vrabec
2021 ◽  
pp. 35-40
Author(s):  
Denis Y. Kutovoy ◽  
Igor A. Yatsenko ◽  
Vladimir B. Yavkin ◽  
Aydar N. Mukhametov ◽  
Petr V. Lovtsov ◽  
...  

The actual problem of the possibility of using the equations of state for the gas phase of natural gas at temperatures below 250 K is considered. To solve it, the compressibility coefficients of natural gas obtained experimentally with high accuracy are required. The technique was developed and experimental study was carried out of compressibility factor aiming expanding temperature range of the state equations GERG-2004 and AGA8-DC92. The proposed technique is based on the fact that to assess the applicability of the equation of state, it is sufficient to obtain the relative value of the compressibility coefficient and not to determine its absolute value. The technique does not require complex equipment and provides high accuracy. The technique was tested on nitrogen, argon, air and methane. Uncertainty of determination of the compressibility factor is not greater than 0.1 %. For two different compositions of natural gas, obtained experimental data were demonstrated that the equations of state GERG-2004 and AGA8-92DC provide uncertainty of the calculation of the compressibility coefficient within 0.1 % in the temperature range from 220 K to 250 K and pressure below 5 MPa.


Author(s):  
Klaus Brun ◽  
Rainer Kurz

Field testing of gas turbine compressor packages requires the accurate determination of efficiency, capacity, head, power and fuel flow in sometimes less than ideal working environments. Nonetheless, field test results have significant implication for the compressor and gas turbine manufacturers and their customers. Economic considerations demand that the performance and efficiency of an installation are verified to assure a project’s return on investment. Thus, for the compressor and gas turbine manufacturers, as well as for the end-user, an accurate determination of the field performance is of vital interest. This paper describes an analytic method to predict the measurement uncertainty and, thus, the accuracy, of field test results for gas turbine driven compressors. Namely, a method is presented which can be employed to verify the validity of field test performance results. The equations governing the compressor and gas turbine performance uncertainties are rigorously derived and results are numerically compared to actual field test data. Typical field test measurement uncertainties are presented for different sets of instrumentation. Test parameters that correlate to the most significant influence on the performance uncertainties are identified and suggestions are provided on how to minimize their measurement errors. The effect of different equations of state on the calculated performance is also discussed. Results show that compressor efficiency uncertainties can be unacceptably high when some basic rules for accurate testing are violated. However, by following some simple measurement rules and maintaining commonality of the gas equations of state, the overall compressor package performance measurement uncertainty can be limited and meaningful results can be achieved.


2019 ◽  
Vol 43 (17) ◽  
pp. 6702-6711 ◽  
Author(s):  
Hongqin Yang ◽  
Qingle Zeng ◽  
Ze He ◽  
Di Wu ◽  
Hui Li

The binding interaction of niraparib (MK-4827), a poly(ADP-ribose) polymerase inhibitor, with calf thymus deoxyribonucleic acid (ctDNA) has been explored by various theoretical and experimental techniques.


2020 ◽  
Vol 299 ◽  
pp. 546-551
Author(s):  
Danil L. Shvarts ◽  
Sergey O. Nepriakhin

Based on application the physical constraint equations of state of stress and strain of the metal for the isotropic medium, we get expressions for components of stress tensor. The new theoretical method for calculation of contact pressures and rolling force during rolling of double-T section in a universal beam groove was developed. Reliability of the method is confirmed by the results of experimental verification for conditions of rolling of H-beam No 35B1, 40K2 and 45B2 from steel 15CrSiNiCu on the universal beam mill of "NTMK". The average calculation error is 6.4%. The new method is recommended for calculation pass design and technological modes of H-beam rolling on rail-beam and section mills, equipped with universal stands.


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