Statistical mechanics and thermodynamics form an essential link between
the properties of molecules and the behaviour of macroscopic matter.
Statistical mechanics can provide an exact synthesis of microscopic
length and time scales (<10-8 m, 10-9 s) through
the mesoscopic or colloidal domain (10-4- 10-8
m, 10-4 - 10-9 s) to the everyday world (>10-4
m, 10-4 s). This theoretical science is directly relevant to
the development of a wide range of 21st century technologies under titles
such as molecular engineering, smart materials and nano technology. The
last decade has witnessed revolutionary advances in both the theoretical
understanding of molecular systems (statistical mechanics coupled with
computer simulation) and in the development of sophisticated experimental
tools (scanning probe microscopes, surface plasmon resonance, evanescent
wave ellipsometry, second harmonic generation, sum frequency generation,
x-ray, neutrons). A key aspect of all this work is that it is very much an
interdisciplinary enterprise, embracing synthetic chemistry, physical
chemistry, physics, polymer science, biology, food science, materials and
engineering. In all of this, the only route to a predictive science
linking the properties of molecules with the behaviour of the finished
product is that based on statistical mechanics.
Recent ‘Hot Topics’
- Contributions of chemistry to the growth
area of nanotechnology: self assembly in solution (new mesoscale
structures, liquid crystals, fluid membranes), surface active polymers
and structure property relationships, molecular ordering at interfaces
and the control of colloidal interactions.
- New computer simulation technologies
based on advanced statistical mechanical theory (density functional
theory) using ab initio intermolecular and ionic potentials,
applied to problems such as chemical reactions in clusters and
catalysis in porous systems. For example, current ‘de novo’ design
of zeolite catalysts by computer modelling.
- Use of mesoscale simulation techniques
(dissipative particle dynamics, cellular automata and lattice
Boltzmann) to study the rheology of detergents and colloids, and the
kinetics of phase separation. When coupled with statistical mechanics,
these allow for the rigorous treatment of whole systems, spanning
different regimes of length and time scales. The chemical industry is
already active in developing and using these methods.
- Recent advances that underpin chemical
engineering: the thermodynamics of associated fluids and the effect of
association on liquid-liquid, liquid-vapour and liquid crystal phase
behaviour. For example, self-assembly via hydrogen bonding and
chain and ring forming molecular fluids.
- Statistical mechanics applied to
biological sciences: protein and RNA folding, assembly of microtubules
and ion channels, the physical properties of cell membranes, budding
of vesicles, molecular evolution on rugged fitness landscapes, neural
net modelling of brain function, and molecular motors.
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