The Orbital' program complex for nonempirical molecular calculations on the basis of linear combinations of node-free Gaussian functions

1975 ◽  
Vol 16 (2) ◽  
pp. 315-317
Author(s):  
D. A. Zhogolev
Keyword(s):  
Linear Combinations ◽  
Program Complex ◽  
Gaussian Functions ◽  
Molecular Calculations

A mixed basis set of slater and gaussian functions for molecular calculations

1986 ◽  
Vol 29 (6) ◽  
pp. 1825-1837 ◽  
Author(s):  
Renato Colle ◽  
Alessandro Fortunelli ◽  
Oriano Salvetti
Keyword(s):  
Basis Set ◽  
Gaussian Functions ◽  
Molecular Calculations

Lessons learned from the optimization of natural product based kinase inhibitors through molecular calculations

Planta Medica ◽  
2008 ◽  
Vol 74 (09) ◽  
Author(s):  
V Myrianthopoulos ◽  
P Magiatis ◽  
AL Skaltsounis ◽  
L Meijer ◽  
E Mikros
Keyword(s):  
Natural Product ◽  
Kinase Inhibitors ◽  
Lessons Learned ◽  
Molecular Calculations

Study of the process of forming a hole for a thread at manufacturing a high nut

2020 ◽  
Vol 76 (8) ◽  
pp. 841-846
Author(s):  
I. G. Shubin ◽  
A. A. Kurkin
Keyword(s):  
Metal Flow ◽  
Nonlinear Dependence ◽  
Geometrical Parameters ◽  
Relative Height ◽  
Forming Process ◽  
Normal Height ◽  
Accuracy Class ◽  
Limit Values ◽  
Program Complex ◽  
Class B

During manufacturing nuts of increased height, a problem of obtaining correct cylindrical form of the hole for thread and overall geometrical parameters arises. To solve the problem it is necessary to know regularity of the blank forming process. Results of the study of a technological process of high hexahedral nuts forming presented. The nuts were M18 of 22 mm height, M16 of 19 mm height and M12 of normal height 10 mm according to GOST 5915–70, accuracy class B, steel grade 10 according to GOST 10702–78. The volumetric stamping was accomplished at the five-position automatic presses of АА1822 type. It was determined, that unevenness of the metal flow in the process of plastic deformation of blanks of increased height nuts was caused by different stress conditions by their sections. To simulate the mode of deformation, the program complex QForm-3D was chosen. The complex ensured to forecast with necessary accuracy the metal flow in a blank, as well as to define the deformation force and arising stress in the working instrument. The simulation showed the presence of regularity between preliminary formed buffle and deviation of dimensions and form of a blank wall after its finishing piercing, which can be expressed by a nonlinear dependence. The limit values of the relative height of the buffle С/D = 0.56–0.588 defined, exceeding which will result in rejection of the finished product. Accounting the limit values of the relative height of the buffle will enable to correct a mode of technological operations and technological instruments at stamping of high hexahedral nuts.

OPERATIONAL STATE OF BRIDGES OF UKRAINE

2019 ◽  
pp. 57-68
Author(s):  
Larysa Bodnar ◽  
Petro Koval ◽  
Sergii Stepanov ◽  
Liudmyla Panibratets
Keyword(s):  
Management System ◽  
The State ◽  
Operating Conditions ◽  
Bridge Management ◽  
Bridge Management System ◽  
Program Complex ◽  
Operating Condition ◽  
Software Complex ◽  
Automatic Mode ◽  
The Status

A significant part of Ukrainian bridges on public roads is operated for more than 30 years (94 %). At the same time, the traffic volume and the weight of vehicles has increased significantly. Insufficient level of bridges maintenance funding leads to the deterioration of their technical state. The ways to ensure reliable and safe operation of bridges are considered. The procedure for determining the predicted operational status of the elements and the bridge in general, which has a scientific novelty, is proposed. In the software complex, Analytical Expert Bridges Management System (AESUM), is a function that allows tracking the changes in the operational status of bridges both in Ukraine and in each region separately. The given algorithm of the procedure for determining the predicted state of the bridge using a degradation model is described using the Nassie-Schneidermann diagram. The model of the degradation of the bridge performance which is adopted in Ukraine as a normative one, and the algorithm for its adaptation to the AESUM program complex with the function to ensure the probabilistic predicted operating condition of the bridges in the automatic mode is presented. This makes it possible, even in case of unsatisfactory performance of surveys, to have the predicted lifetime of bridges at the required time. For each bridge element it is possible to determine the residual time of operation that will allow predict the state of the elements of the structure for a certain period of time in the future. Significant interest for specialists calls for the approaches to the development of orientated perspective plans for bridge inspection and monitoring of changes in the operational status of bridges for 2009-2018 in Ukraine. For the analysis of the state of the bridge economy, the information is available on the distribution of bridges by operating state related to the administrative significance of roads, by road categories and by materials of the structures. Determining the operating state of the bridge is an important condition for making the qualified decisions as regards its maintenance. The Analytical Expert Bridges Management System (AESUM) which is implemented in Ukraine, stores the data on the monitoring the status of bridges and performs the necessary procedures to maintain them in a reliable and safe operating condition. An important result of the work is the ability to determine the distribution of bridges on the public roads of Ukraine, according to operating conditions established in the program complex of AESUM, which is presented in accordance with the data of the current year. In conditions of limited funding and in case of unsatisfactory performance of surveys, it is possible to make the reasonable management decisions regarding the repair and the reconstruction of bridges. Keywords: bridge management system, operating condition, predicted operating condition, model of degradation, bridge survey plan, highway bridge.

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