Prediction of Transport Properties of Nanosystems and Their Use for Virtual Fabrication of Nanomaterials
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Prediction of Transport Properties of Nanosystems and Their Use for Virtual Fabrication of Nanomaterials Liudmila A. Pozhar Air Force Research Laboratory, Materials and Manufacturing Directorate, Sensor Materials Branch and Polymer Materials Branch (AFRL/MLBP), 2941 P Street, Wright-Patterson Air Force Base, OH 45433, U.S.A. ABSTRACT Fundamental statistical-mechanical expressions for transport coefficients describing transport processes in spatially inhomogeneous systems (such as nanofluids, interfacial systems, atomic clusters, etc.) and derived by the use of the functional perturbation theory (FTP) due to Pozhar and Gubbins (PG) are simplified for the use in engineering and technology. Together with explicit expressions for the charge transport properties of quantum inhomogeneous systems (such as semiconductor quantum dots, wells and wires, artificial atoms/molecules etc.) derived recently, these expressions form a basis for development of algorithms and codes to realize a virtual (i.e., fundamental theory-based, computational) synthesis of nanomaterials with predesigned transport properties for novel nanocluster- or nanopore- based catalysts and adsorbents, integrated nanocircuits, nanoheterostructures, etc.
INTRODUCTION Non-equilibrium statistical mechanics possesses several fundamental techniques that allow for self-consistent description of transport processes in Hamiltonian systems (i.e., systems whose total energy is characterized by the Hamiltonian operator). One of such approaches, the FPT, that belongs to so-called projection operator techniques, have been developed and used by Pozhar and Gubbins [1] to derive fundamental and still practical description of transport processes in spatially inhomogeneous systems of both quantum and classical nature. This approach has provided the generalized Langevin (or master) equations in any desirable order of the FPT. The simplest of such equations (obtained in the zero-order FTP realization) has then been used to derive the corresponding kinetic and transport equations, and also explicit expressions for the corresponding transport coefficients in terms of equilibrium structure factors (such as the density and lower order correlation functions) of the inhomogeneous systems near equilibrium. Despite of being obtained in the lowest order of the FPT, the PG- kinetic and transport theories generalize all of the previously known theories and also contain them as various particular cases. General formulae for the PG-transport coefficients so obtained can be simplified for applications to problems of technological interest or for the use in conjunctions with molecular dynamic simulations. One set of the PG-coefficients so simplified has been developed [2] for the case when inhomogeneity can be considered as unidirectional. Examples of such systems include simple fluids confined into atomically narrow (from 3 to 7 atomic diameter in width) structured slit pores, and channels of axial symmetry. It has been proven, that the PG-theoretical formulae reduced for this case
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