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"Clarification of
Nano-Mechano-Chemistry Phenomena and Their Electronic-Level Control by
Quantum Chemical Molecular Dynamics"
The establishment of the process and material design technology based on
theoretical science at electronic- and atomic-level is one of the
important subjects in order to explore the frontiers of mechanical
science based on nanotechnology. Especially, mechanical engineering
technologies contain complicated multi-physics processes including
chemical reactions in addition to the stress, impact, friction, fluid,
structure, heat transfer etc., and hence deep understanding of the
nano-mechano-chemistry and clarification of the above multi-physics
phenomena are essential. Previously, continuum simulations such as
finite element method have been employed for the investigation on the
multi-physics phenomena in the mechanical engineering fields. However,
quantum mechanical approach is essential for the elucidation of the
chemical reactions, and hence only the advancement of the previous
methodologies cannot realize the break-through for the deep
understanding of the nano-mechano-chemistry and the clarification of the
multi-physics phenomena including chemical reactions. On the other hand,
first-principles molecular dynamics simulation cannot elucidate the
multi-physics phenomena including chemical reactions because it requests
enormous computational costs. Hence, we recently succeeded in the
development of new quantum chemical molecular dynamics program based on
our original SCF-tight-binding theory, which realizes significant
acceleration of the calculation speed and it enables us to clarify the
chemical reaction dynamics on the huge simulation models including
several hundreds of atoms.
Hence, in this project we will develop new quantum chemical molecular
dynamics programs for the exploration of the frontiers of mechanical
science based on nanotechnology, by the advancement and improvement of
our SCF-tight-binding quantum chemical molecular dynamics method. These
new programs enable us to simulate the multi-physics phenomena including
chemical reaction dynamics in addition to the stress, impact, friction,
fluid, structure, and heat transfer by quantum mechanical approach, and
we will take initiative in this research area over the world. Moreover,
we will clarify the mechano-chemical reaction dynamics including
destruction and crack formation process, chemical mechanical polishing
process, nano-fabrication process, and nano-tribology process by the
above new programs, for the first time in the world. Finally, we will
achieve the break-through for the electronic- and atomic-level control
of the chemical reactions during the nano-mechano-chemistry processes
and establish new mechanical engineering process and material design
technologies, which cannot be realized by only the advancement of the
previous methodologies. Detailed research plan is described as follows.
1. Development and application of multi-physics quantum chemical
molecular dynamics simulator for the chemical reactions and
destruction/crack formation phenomena
Recent many accidents of the destruction and crack formation on nuclear
power and chemical plants request us to clarify the chemical reaction
dynamics under the stress fields such as stress corrosion cracking and
hydrogen induced cracking on electronic-level in addition to the
understanding of the mechanical destruction processes. Hence, in this
project we will develop new multi-physics quantum chemical molecular
dynamics simulator, which can simulate both the chemical reactions and
destruction/crack formation phenomena.
2. Development and application of multi-physics quantum chemical
molecular dynamics simulator for the chemical reactions and mechanical
polishing processes
Previous mechanical polishing process is macro-scale technology in which
mechanical behavior is dominant, however the recent polishing process
technologies for the semiconductor wafer and optical lens request the
atomic-level planarity, and then the electronic-level control of the
chemical reactions is the most important subject. Hence, in this project
we will develop new multi-physics quantum chemical molecular dynamics
simulator, which can simulate both the chemical reactions and mechanical
polishing processes.
3. Development and application of multi-physics quantum chemical
molecular dynamics simulator for the chemical reactions and nano-fabrication
processes
Down-sizing of the semiconductor devices is the most important subject
in order to realize
next-generation ultra-high-speed electronic devices. Especially, in
order to realize the
micro-wiring-pattern in the ULSI, the importance of the plasma etching
process, chemical vapor deposition process, cleaning process etc. is
significantly increasing. Hence, in this project we will develop new
multi-physics quantum chemical molecular dynamics simulator, which can
simulate both the chemical reactions and nano-fabrication processes.
4. Development and application of multi-physics quantum chemical
molecular dynamics simulator for the chemical reactions and
nano-tribology processes
Tribology is very important technology in the wide-range of industries
such as aerospace equipment, automotive cars, computer hard disk and so
on. Recently, understanding of the chemical reactions under the friction
conditions such as the decomposition and degradation of lubricants under
the severe environments as well as the chemical reaction and lubricant
film formation under the friction environments is the most important
subject. Hence, in this project we will develop new multi-physics
quantum chemical molecular dynamics simulator, which can simulate both
the chemical reactions and nano-tribology processes.
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