scholarly journals Preparation of Physical and Chemical and Thermodynamic Properties of Aluminum Alloys-Cerium

2012 ◽  
Vol 9 (1) ◽  
pp. 01-07 ◽  
Author(s):  
M. Razazi ◽  
R. N. Amini ◽  
B. B. Eshov ◽  
A. B. Badalov
Keyword(s):  
Intermetallic Compounds ◽  
Melting Temperature ◽  
Enthalpy Of Formation ◽  
Empirical Method ◽  
Enthalpy Of Dissolution ◽  
Chemical Compositions ◽  
Chemical Cycle ◽  
Semi Empirical ◽  
Physical And Chemical ◽  
Maximal Stability

Chemical compositions, microstructure and hardness of alloys and Al - Ce intermetallic compounds have been studied. The method of calorimetry solution determined the enthalpy of dissolution. Enthalpy of formation of intermetallic compounds In thermo chemical cycle has been calculated. It was revealed the regularity of their changes depending on the composition. Melting temperature of intermetallic compounds of the system has been specified by Semi empirical method. It has defined the specified set pattern in the changes on melting temperature and enthalpy of formation of IM on the concentration of Maximal stability in the composition of Al2Se.

Modeling the Effects of O-sulfonation on the CID of Serine

2020 ◽  
Author(s):  
Kenneth Lucas ◽  
George Barnes
Keyword(s):  
Sulfo Group ◽  
High Energy ◽  
Empirical Method ◽  
Side Chain ◽  
Energy Structure ◽  
Direct Dynamics ◽  
Theoretical Mass ◽  
Intermolecular Proton Transfer ◽  
Dynamics Simulations ◽  
Semi Empirical

We present the results of direct dynamics simulations and DFT calculations aimed at elucidating the effect of \textit{O}-sulfonation on the collision induced dissociation for serine. Towards this end, direct dynamics simulations of both serine and sulfoserine were performed at multiple collision energies and theoretical mass spectra obtained. Comparisons to experimental results are favorable for both systems. Peaks related to the sulfo group are identified and the reaction dynamics explored. In particular, three significant peaks (m\z 106, 88, and 81) seen in the theoretical mass spectrum directly related to the sulfo group are analyzed as well as major peaks shared by both systems. Our analysis shows that the m\z 106 peaks result from intramolecular rearrangements, intermolecular proton transfer among complexes composed of initial fragmentation products, and at high energy side-chain fragmentation. The \mz 88 peak was found to contain multiple constitutional isomers, including a previously unconsidered, low energy structure. It was also seen that the RM1 semi empirical method was not able to obtain all of the major peaks seen in experiment for sulfoserine. In contrast, PM6 did obtain all major experimental peaks.

Theoretical investigation of Ramachandran plot of N-formyl-L-alanine-amide

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Genetic Algorithm ◽  
Theoretical Investigation ◽  
Energy Analysis ◽  
Empirical Method ◽  
Conformational Space ◽  
Ramachandran Plot ◽  
Global Minima ◽  
Reasonable Time ◽  
Semi Empirical

The full conformational space of N-formyl-L-alanine-amide was explored by the semi-empirical method AM1 coupled to the Multi Niche Crowding (MNC) genetic algorithm implemented in a package of programs developed in our laboratory. The structural and energy analysis of the resulting conformational space E(,ψ) exhibits 5 regions or minima ɣL, ɣD, ɛL, D and αD. The technique provides better detection of local and global minima within a reasonable time.

scholarly journals How Good Is the STW Sensor? An Account from a Larger Shipping Company

2021 ◽  
Vol 9 (5) ◽  
pp. 465
Author(s):  
Angelos Ikonomakis ◽  
Ulrik Dam Nielsen ◽  
Klaus Kähler Holst ◽  
Jesper Dietz ◽  
Roberto Galeazzi
Keyword(s):  
High Frequency ◽  
Additional Data ◽  
Empirical Method ◽  
Influential Factor ◽  
Sensor Data ◽  
Sea State ◽  
Shipping Company ◽  
Frequency Sensor ◽  
Semi Empirical

This paper examines the statistical properties and the quality of the speed through water (STW) measurement based on data extracted from almost 200 container ships of Maersk Line’s fleet for 3 years of operation. The analysis uses high-frequency sensor data along with additional data sources derived from external providers. The interest of the study has its background in the accuracy of STW measurement as the most important parameter in the assessment of a ship’s performance analysis. The paper contains a thorough analysis of the measurements assumed to be related with the STW error, along with a descriptive decomposition of the main variables by sea region including sea state, vessel class, vessel IMO number and manufacturer of the speed-log installed in each ship. The paper suggests a semi-empirical method using a threshold to identify potential error in a ship’s STW measurement. The study revealed that the sea region is the most influential factor for the STW accuracy and that 26% of the ships of the dataset’s fleet warrant further investigation.

scholarly journals A semi-empirical method for predicting GOC in oil reservoirs with limited PVT dataset

2020 ◽  
Vol 2 (7) ◽  
Author(s):  
Oluchukwu M. Okoh ◽  
Kazeem A. Lawal ◽  
Asekhame U. Yadua ◽  
Mathilda I. Ovuru ◽  
Stella I. Eyitayo ◽  
...  
Keyword(s):  
Empirical Method ◽  
Oil Reservoirs ◽  
Semi Empirical

The Extraction of Main Chemical Compositions in Rumex Root

2011 ◽  
Vol 382 ◽  
pp. 372-374
Author(s):  
Yong Jiang ◽  
Zhi Bin Jiang ◽  
Guo Jie Shao ◽  
Dong Cheng Guo ◽  
Yu Tian ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Chemical Properties ◽  
Ethanol Extract ◽  
Chemical Compositions ◽  
Physical And Chemical Properties ◽  
Experimental Basis ◽  
Development And Utilization ◽  
Physical And Chemical ◽  
Root Methods ◽  
And Chemical Properties

Purpose: The purpose of this study was to study the compositions of the polygonaceae medicinal plants called rumex root. Methods: Solvent method and chromatography was used to purificate the chemical compositions of Rumex, and the molecular structure of the compound was identified by physical and chemical properties and spectral data. Results: Two compounds were obtained from the ethanol extract of rumex root, which were identified as Chrysophanol and Physcione. Conclusions: Experimental basis was provided for the further study of the active ingredients of rumex root and the development and utilization of medical resources.

A semi-empirical method for the calculation of the electronic structure of glass

1970 ◽  
Vol 2 (4) ◽  
pp. 865-874 ◽  
Author(s):  
I. V. Abarenkov ◽  
A. V. Amosov ◽  
V. F. Bratsev ◽  
D. M. Yudin
Keyword(s):  
Electronic Structure ◽  
Empirical Method ◽  
Semi Empirical
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