A computational framework for predicting phonon frequencies, group velocities, scattering rates, and the resulting lattice thermal conductivity is described. The underlying theory and implementation suggestions are also provided. By using input from first principles calculations and taking advantage of advances in computational power, this framework has enabled thermal conductivity predictions that agree with experimental measurements for diverse crystalline materials over a wide range of temperatures. Density functional theory and density functional perturbation theory calculations are first used to obtain the harmonic and cubic force constants. The harmonic force constants are the input to harmonic lattice dynamics calculations, which provide the phonon frequencies and eigenvectors. The harmonic properties and the cubic force constants are then used with perturbation theory and/or phenomenological models to determine intrinsic and extrinsic scattering rates. The full set of phonon properties is then used to solve the Boltzmann transport equation for the mode populations and thermal conductivity. The extension of the framework to include higher-order processes, capture finite temperature effects, and model alloys is described. A case study on silicon is presented that provides benchmarking and convergence data. Available packages that implement the framework are compared.

In the present study, Eudragit S100 coated Citrus Pectin Nanoparticles (E-CPNs) were prepared for the colon targeting of 5-Fluorouracil (5-FU). Citrus pectin also acts as a ligand for galectin-3 receptors that are over expressed on colorectal cancer cells. Nanoparticles (CPNs and E-CPNs) were characterized for various physical parameters such as particle size, size distribution, and shape etc. In vitro drug release studies revealed selective drug release in the colonic region in the case of E-CPNs of more than 70% after 24 h. In vitro cytoxicity assay (Sulphorhodamine B assay) was performed against HT-29 cancer cells and exhibited 1.5 fold greater cytotoxicity potential of nanoparticles compared to 5-FU solution. In vivo data clearly depicted that Eudragit S100 successfully guarded nanoparticles to reach the colonic region wherein nanoparticles were taken up and showed drug release for an extended period of time. Therefore, a multifaceted strategy is introduced here in terms of receptor mediated uptake and pH-dependent release using E-CPNs for effective chemotherapy of colorectal cancer with uncompromised safety and efficacy.