نتایج جستجو برای: reaxff force field

تعداد نتایج: 952052  

Journal: :Journal of Physical Chemistry C 2021

Understanding friction at diamond–rock interfaces is crucial to increase the energy efficiency of drilling operations. Harder rocks usually are more difficult drill; however, poor performance often observed for polycrystalline diamond compact (PDC) bits on soft calcite-containing rocks, such as limestone. Using macroscale tribometer experiments with a tip, we show that limestone rock (mostly ca...

2009
Khoubeib Djemai Marc Favier

Wireless Field Force Automation (WFFA) is a wireless solution designed to support field staff such as service personnel, repair or installation employees, technical teams, or medical workers. Certain companies try to provide their field workers with this sort of solution to improve their productivity, their effectiveness and to reduce administrative costs, but more than 50% of these projects fa...

Journal: :international journal of advanced design and manufacturing technology 0
hamed afrasiab babol university of technology mojtaba qasemi-mahallekolaei babol university of technology

in this paper, the direct extrusion process of bimetallic rods in conical dies is analyzed by an improved upper bound method. the deformation zone is subdivided into six smaller zones and by considering a non-spherical entrance boundary to the deformation zone, a velocity field is presented which is different from velocity fields employed in previous studies. the total power consumption of the ...

Journal: :Carbon 2023

Carbon-metal oxide (CMO) nanocomposites have seen increasing research due to their extraordinary properties for energy storage materials and photocatalysts. Flame aerosol synthesis provides a promising route producing CMO nanocomposites. Various been successfully synthesized through flame techniques in laboratories. However, detailed understanding of the formation growth mechanisms such is lack...

Journal: :Friction 2021

Abstract The rapid development of molecular dynamics (MD) simulations, as well classical and reactive atomic potentials, has enabled tribologists to gain new insights into lubrication performance at the fundamental level. However, impact adopted potentials on rheological properties tribological hydrocarbons not been researched adequately. This extensive study analyzed effects surface structure,...

1998
XAVIER DAURA ALAN E. MARK

The derivation of the van der Waals parameters for the aliphatic CH united atoms of the GROMOS96 force field is presented. The parameters n have been adjusted to reproduce the experimental enthalpies of vaporization and vapor pressures or densities of a set of nine alkanes in the liquid state at 298 Ž . K or at the boiling point in the case of methane , using a cutoff radius for the van der Waa...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه علم و صنعت ایران 1380

تجزیه و تحلیل گیت ‏‎(gait analysis)‎‏عبارت است از تحقیق روی راه رفتن از نظر حرکت اندامها می باشد، در این بررسی می توان مواردی نظیر کنترل موقعیت، سینتیک و سینماتیک بدن ، کنترل بدن و کنترل عصبی را در نظر داشت. اینگونه تحقیقات در ارتوپدی ، بیومکانیک ورزش و عصب شناسی و کاربرد دارند. پارامترهای مهم در اینگونه تحقیقات عبارت از نیرو ، ممان ، سرعت ، مصرف انرژی و فشار کف پا می باشند. سه روش برای اندازه ...

Journal: :The journal of physical chemistry. A 2011
Tommi T Järvi Adri C T van Duin Kai Nordlund William A Goddard

We present fully reactive interatomic potentials for systems containing gold, sulfur, carbon, and hydrogen, employing the ReaxFF formalism. The potential is designed especially for simulating gold-thiol systems and has been used for studying cluster deposition on self-assembled monolayers. Additionally, a large number of density functional theory calculations are reported, including molecules c...

Journal: :journal of sciences islamic republic of iran 0

casimir forces of massive ferrnionic dirac fields are calculated for parallel plates geometry in spatial space with dimension d and imposing bag model boundary conditions. it is shown that in the range of ma>>l where m is mass of fields quanta and a is the separation distance of the plates, it is equal to massive bosonic fields casimir force for each degree of freedom. we argue this equality ex...

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