Materials Systems Studied

In the other common paradigm, desorption from a system or a material is studied. At t = 0, the system is loaded with a known concentration or activity of dmg and is immersed in an infinite, weU-stirred receiver solution maintained at concentration C = 0. The amount released per unit area is then measured over time. For a uniform slab of thickness / where the release of dmg is from both sides, the fraction released / Q is linear with the square root of time and is given by ... 

Most simulations have been performed in the mieroeanonieal, eanonieal, or NPT ensemble with a fixed number of moleeules. These systems typieally require an iterative adjustment proeess until one part of the system exhibits the required properties, like, eg., the bulk density of water under ambient eonditions. Systems whieh are equilibrated earefully in sueh a fashion yield valuable insight into the physieal and, in some eases, ehemieal properties of the materials under study. However, the speeifieation of volume or pressure is at varianee with the usual experimental eonditions where eontrol over the eomposition of the interfaeial region is usually exerted through the ehemieal potential, i.e., the interfaeial system is in thermodynamie and ehemieal equilibrium with an extended bulk phase. Sueh systems are best simulated in the grand eanonieal ensemble where partiele numbers are allowed to fluetuate. Only a few simulations of aqueous interfaees have been performed to date in this ensemble, but this teehnique will undoubtedly beeome more important in the future. Partieularly the amount of solvent and/or solute in random disordered or in ordered porous media ean hardly be estimated by a judieious equilibration proeedure. Chemieal potential eontrol is mandatory for the simulation of these systems. We will eertainly see many applieations in the near future. 

Advanced materials systems based on polymers, ceramics, and composites are constmcted by assembling components to create stmctures whose properties and performance are determined by the form, orientation, and complexity of the composite stmcture. The properties of these assemblages are determined not by the sum of weighted averages of the components but rather by synergistic effects in intercoimected phases. For this reason, the study of fabrication of hierarchical assemblages of materials, as well as the study of mechanisms for repairing defects in assembled stmctures, must be supported by fundamental research. 

References System/material under study Remarks... 

The study of how fluids interact with porous solids is itself an important area of research [6], The introduction of wall forces and the competition between fluid-fluid and fluid-wall forces, leads to interesting surface-driven phase changes, and the departure of the physical behavior of a fluid from the normal equation of state is often profound [6-9]. Studies of gas-liquid phase equilibria in restricted geometries provide information on finite-size effects and surface forces, as well as the thermodynamic behavior of constrained fluids (i.e., shifts in phase coexistence curves). Furthermore, improved understanding of changes in phase transitions and associated critical points in confined systems allow for material science studies of pore structure variables, such as pore size, surface area/chemistry and connectivity [6, 23-25],... 

Other investigators have evaluated the potential for these indices. In their studies, Williams and McGinnity have concluded that evaluation of single-material systems should precede binary or tertiary powder systems [29]. A full discussion of compaction mechanisms is given later in this chapter. 

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