scholarly journals Computer Simulation in Chemical Research and Development.

1967 ◽  
Vol 25 (8) ◽  
pp. 621-630
Author(s):  
Tetsuo NAGASE
2012 ◽  
Vol 39 (1) ◽  
pp. 111-121 ◽  
Author(s):  
Yu-Cheng Chen ◽  
Gurumurthy Ramachandran ◽  
Bruce H. Alexander ◽  
Jeffrey H. Mandel

2021 ◽  
Vol 27 (4) ◽  
Author(s):  
Erik Hermann ◽  
Gunter Hermann ◽  
Jean-Christophe Tremblay

AbstractArtificial intelligence can be a game changer to address the global challenge of humanity-threatening climate change by fostering sustainable development. Since chemical research and development lay the foundation for innovative products and solutions, this study presents a novel chemical research and development process backed with artificial intelligence and guiding ethical principles to account for both process- and outcome-related sustainability. Particularly in ethically salient contexts, ethical principles have to accompany research and development powered by artificial intelligence to promote social and environmental good and sustainability (beneficence) while preventing any harm (non-maleficence) for all stakeholders (i.e., companies, individuals, society at large) affected.


2016 ◽  
Vol 821 ◽  
pp. 166-171
Author(s):  
Peter Raffai ◽  
Pavel Novotný ◽  
Jozef Dlugoš

The continuously tightening regulations limiting the amount of exhaust gas components of internal combustion engines force the manufacturers to further increase the effectivity of their power units. Due to the already relatively highly-developed state of engines result in the need of research and development of even smaller engine parts – e.g. piston rings. The main aim of this project was to develop a tool for the computer simulation of the behavior of the piston ring pack, which could aid the optimization process of the piston ring pack towards lowered friction losses.


2000 ◽  
Vol 72 (7) ◽  
pp. iii
Author(s):  
Torbjörn Norin

Modern chemistry is one of the essential tools in pursuing better medical care, more efficient telecommunications and informatics, and increased agricultural production. However, certain chemicals produced and used in large quantities might cause various hazards in environmental sectors, owing to their global (trans-boundary) translocation, as well as their intrinsically hazardous properties. To reduce environmental risk of such chemicals, international regulatory measures have already been taken [e.g., in response to the initiatives of the Intergovernmental Forum in Chemical Safety (IFCS)], including legally binding implementations and national capacity building in developing countries. Herein lies the urgent need for promoting worldwide research into green chemistry (sustainable chemistry), in which the invention and application of chemical products and processes are designed to reduce or to eliminate the use and generation of hazardous substances.Indeed, green chemistry should encompass a variety of disciplines of fundamental chemistry in IUPAC, to encourage new trends of chemical research. Moreover, results of these researches could be effectively applied for solving environmental problems related to the production and use of chemicals and to create a new chemical industry in the future. As such, green chemistry research conforms completely to the mission-oriented activity of IUPAC to meet regulatory requirements for achieving environmentally sound management of chemicals. We sincerely hope that the present special issue highlighting the state of the art and future prospects of green chemistry research will encourage all chemists who intend to serve society through their research efforts.J. MiyamotoPast-President of IUPAC Chemistry and the Environment DivisionThe increasing knowledge in natural sciences and the application of this knowledge are the driving forces for the development and welfare of mankind. Chemistry plays a central role in this development. Chemistry provides the molecular understanding of physical properties of materials and other matters and thus closely interacts with physics. Chemistry also provides the molecular understanding of living systems and is the basis for modern biology and medicine. The development and opportunities of synthetic chemistry have opened a new dimension for tailor-made materials and compounds for specific purposes.The driving forces for developments in chemistry have been very strong, and there is a demand for new and efficient processes and chemicals. Aspects of sustainable and environmentally friendly processes and chemicals have sometimes been lagging behind this demand. Fortunately, chemistry also provides the tools for a green and sustainable development. Knowledge in this general area has to be integrated into the planning of all research and development in chemistry. There are specific research topics related to the development of green and sustainable processes, which need the input of new technology and novel chemistry. The present Symposium-in-Print provides an overview of recent research and development in the field. We hope that it will stimulate further activities in the field. It is planned as a first step in an IUPAC action on this subject. The IUPAC Organic and Biomolecular Chemistry Division is grateful to its Subcommittee on Organic Synthesis and particularly Professor Pietro Tundo for initiating and engaging in this action, and to him and Profs. David StC. Black and Sofia Memoli for editing the Symposium-in-Print.Torbjörn NorinPresident of IUPAC Organic and Biomolecular Chemistry Division


1981 ◽  
Vol 23 (3) ◽  
pp. 121-129
Author(s):  
C. Backhouse ◽  
J. Rees Jones

This paper describes a dynamic simulation of a robot-manipulator implemented on an analogue computer and under position control of a microcomputer. A method of dynamics based on constraints is developed which enables the simulation to be implemented on a computer of limited capacity. Hydraulic motors, controlled by electrohydraulic servo-valves are modelled at each joint. Results of displacement, velocity and motor load pressures are shown for example motions, and the interdependence of link motion is discussed. The potential uses of the analogue simulation in research and development of manipulators and their control algorithms are described.


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