Molecular properties linear thermal expansivity

A molecular dynamics calculation was performed for thorium mononitride ThN(cr) in the temperature range from 300 to 2800 K to evaluate the thermophysical properties, viz. the lattice parameter, linear thermal expansion coefficient, compressibility, heat capacity (C° ), and thermal conductivity. A Morse-type function added to the Busing-Ida type potential was employed as the potential function for interatomic interactions. The interatomic potential parameters were semi-empirically determined by fitting to the experimental variation of the lattice parameter with temperature. 

Linear thermal expansion testing helps to determine if failure by thermal stress may occur in products and materials. Precise knowledge of the CTE can be utilized to estimate the thermal stresses. This aspect makes CTE to an important property of the used fiber for composite materials. A rule of mixtures is sufficient for calculating the CTE of polymers filled with powder or short fibers. In case of long libers, the rule of mixtures is valid perpendicular to the reinforcing fibers. Molecular orientation affects the thermal expansion of polymers. Processing also affects CTE, for semicrystalline polymers this fact is very important. For that reason, CTE measurements are often used to predict shrinkage in injection moulded parts. 

The studies show that the observed crystal volume is in fact composed of the fractional contributions from the unit cell volumes of the HS and LS isomers of the compound and a linear volume change with temperature as expressed in Eq. (128). Similarly, the observed lattice constants are formed from a deformation contribution proportional to the HS fraction and a contribution from thermal expansion following Eq. (131). This is a convincing demonstration that it is the internal variation of the molecular units occurring in the course of the spin-state transition which determines, at least in principle, the observed crystal properties. 

Polyimide films are used in a variety of interconnect and packaging applications including passivation layers and stress buffers on integrated circuits and interlayer dielectrics in high density thin film interconnects on multi-chip modules and in flexible printed circuit boards. Performance differences between poly-imides are often discussed solely in terms of differences in chemistry, wiAout reference to the anisotropic nature of these films. Many of the polyimide properties important to the microelectronics industry are influenced not only by the polymer chemistry but also by the orientation and structure. Properties such as the linear coefficient of thermal expansion (CTE), dielectric constant, modulus, strength, elongation, stress and thermal conductivity are affected by molecular orientation. To a lesser extent, these properties as well as properties such as density and volumetric CTE are also influenced by crystdlinity (molecular ordering). 

As mentioned frequently the mechanical and optical response of molecules — and of their crystallites — is highly anisotropic. Depending on the property under consideration the carriers of the molecular anisotropy are the bond vectors (infrared dichroism), chain segments (optical and mechanical anisotropy), or the end-to-end vectors of chains (rubber elastic properties). For the representation of the ensuing macroscopic anisotropies one has to recognize, therefore, the molecular anisotropy and the orientation distribution of the anisotropic molecular units (Fig. 1.9.). Since these are essentially one-dimensional elements their distribution and orientation behavior can be treated as that of rods such a model had been used successfully to explain the optical anisotropy [78], and the anisotropies of thermal conductivity [79], thermal expansion or linear compressibility [80], and Young s modulus [59,... 

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