Previous research has shown that composite shape-stabilized phase change material (CPCM) has a remarkable capacity for thermal storage and stabilization, and it can be directly applied to highway construction without leakage. However, recent studies on temperature changing behaviors of CPCM and asphalt mixture cannot intuitively reflect the thermoregulation mechanism and efficiency of CPCM on a...

An efficient approach that combines the electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method with conductor-like polarizable continuum model (CPCM), termed EE-GMFCC-CPCM, is developed for ab initio calculation of the electrostatic solvation energy of proteins. Compared with the previous MFCC-CPCM study [Y. Mei, C. G. Ji, and J. Z. H. Zhang, J. Che...

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces...

A large-capacity prismatic lithium-ion battery thermal management system (BTMS) combining composite phase change material (CPCM), a flat heat pipe (FHP), and liquid cooling is proposed. The three conventional configurations analyzed in this study are the BTMSs using only CPCM, CPCM with aluminum diffusion plates, FHPs. In addition, CPCM–FHP assisted at lateral sides established to enhance perfo...

Cyanobacteria produce phycobilisomes, which are macromolecular light-harvesting complexes mostly assembled from phycobiliproteins. Phycobiliprotein beta subunits contain a highly conserved gamma-N-methylasparagine residue, which results from the posttranslational modification of Asn71/72. Through comparative genomic analyses, we identified a gene, denoted cpcM, that (i) encodes a protein with s...

Spatial alignment is an essential step before any further processing (such as fusion and change detection) of multiframe images can be done. We present a new algorithm that aligns translated and rotated pair of 3D images by means of phase correlation method (PCM). PCM is a computationally efficient method for translation estimation. We generalize a known polar-mapping approach of 2D image regis...

Personalized learning paths are becoming more common in adaptive learning systems. In this paper we extend our earlier work by developing the Content Path Combination Model (CPCM) for integrating the design paths obtained from different instructional designers and making a strongly recommended course object sequence; presenting methodologies for handling two central tasks: (i) creating the line...

Le projet d’unification du Maghreb est un ancien enraciné dans la conscience des peuples de région, puisqu’il se fonde sur éléments solidarité extrêmement puissants comme culture, l’histoire et le destin communs. Cet article propose montrer comment les tentatives d’intégration régionale, cadre Comité Permanent Consultatif Maghrébin (CPCM) mis en place 1964 l’Union Arabe (UMA) instituée 1989, n’...

The CBS-QB3 method was used to calculate the gas-phase free energy difference between 20 phenols and their respective anions, and the CPCM continuum solvation method was applied to calculate the free energy differences of solvation for the phenols and their anions. The CPCM solvation calculations were performed on both gas-phase and solvent-phase optimized structures. Absolute pK(a) calculation...

BACKGROUND Dibenzo-18-crown-6 (DB18C6) exhibits the binding selectivity for alkali metal cations in solution phase. In this study, we investigate the main forces that determine the binding selectivity of DB18C6 for the metal cations in aqueous solution using the density functional theory (DFT) and the conductor-like polarizable continuum model (CPCM). RESULTS The bond dissociation free energi...