Hasil Pencarian  ::  Simpan CSV :: Kembali

"This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “structural chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals."

"This volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage."

"Computational materials science provides the theoretical basis necessary for understanding atomic surface phenomena and processes of phase transitions, especially crystallization, is given. The most important information concerning computer simulation by different methods and simulation techniques for modeling of physical systems is also presented. A number of results are discussed regarding modern studies of surface processes during crystallization. There is sufficiently full information on experiments, theory, and simulations concerning the surface roughening transition, kinetic roughening, nucleation kinetics, stability of crystal shapes, thin film formation, imperfect structure of small crystals, size dependent growth velocity, distribution coefficient at growth from alloy melts, superstructure ordering in the intermetallic compound.Computational experiments described in the last chapter allow visualization of the course of many processes and better understanding of many key problems in materials science. There is a set of practical steps concerning computational procedures presented. Open access to executable files in the book make it possible for everyone to understand better phenomena and processes described."

"Computer-assisted techniques are well-integrated in modern drug discovery and used for the finding of new leads, the optimization of receptor or enzyme affinity, as well as of pharmacokinetic and physicochemical properties.In this book an account is found of current strategies used in computer-assisted drug design. Important topics include progress in chemometrics, molecular modeling and three-dimensional QSAR approaches. Relatively new mathematical methods such as genetic algorithms or artificial neural networks and fuzzy logic have found their application in rational molecular design. As is amply illustrated, based on recent developments in these disciplines, important progress has been made in lead finding strategies. This is of great importance to the pharmaceutical industry.Thus, all scientists investigating quantitative structure-activity relationships in their broadest sense, in medicinal, agricultural, or environmental chemistry will benefit from this book."

"Proses produksi yang ramah lingkungan dikembangkan untuk mengolah limbah kaca menjadi blok kaca dengan kandungan energi yang rendah. Tingkat efisiensi energi blok kaca tersebut dicapai dengan tingkat transmisi panas secara konduksi (U) sebesar ≤3,177 W/m2.K maupun radiasi (SHGC) ≤ 0,25 serta tingkat transmisi cahaya tampak (VT) ≥ 0,27. Rongga diaplikasikan untuk menurunkan U dengan penurunan VT secara tidak signifikan. Metode analitis dipilih untuk menghitung U model blok kaca tanpa mempertimbangkan pengaruh konveksi. Untuk menganalisis VT dan SHGC setiap model dilakukan simulasi tingkat terang dan beban kalor di dalam bangunan dengan program Ecotect. Pengaruh konveksi diamati dari hasil simulasi CFD yang menggambarkan kecepatan aliran udara di dalam rongga dan gradien suhu pada blok kaca. Efisiensi yang dicapai oleh aplikasi model blok kaca ini mencapai 96% lebih rendah dibandingkan dengan pemakaian energi pada aplikasi dengan kaca 3 mm. Studi simulasi ini masih mengabaikan keberadaan perekat antar lapisan kaca yang berpotensi menurunkan VT dan SHGC blok kaca.

---

An environmentally friendly process was developed to produce a low embodied energy glass block from waste glasses. The energy efficiency of the glass block is represented by its thermal conductance (U) 3.177 W/m2.K and solar transmittance (SHGC) ≤0.25 as well as visible light transmission (VT) ≥0.27. A cavity was applied to reduce U value while insignificantly reducing VT. Analytical method was used to calculate the U value of glass blocks, ignoring the effect of convection. Ecotect program was used to analyze light level (VT) and heat load (SHGC) of each model.

Effect of convection was simulated using a CFD program, which showed air velocity inside the cavity and temperature gradient in glass blocks. Comparing to an application with 3 mm float glass, energy efficiency obtained through applying the glass blocks could reach 96%. This simulation study ignored the presence of adhesive among glass layers that potentially reduces the VT and the SHGC of the glass blocks."

"This book is an opportunity for computational biomechanics specialists to present and exchange opinions on the opportunities of applying their techniques to computer-integrated medicine. Computational biomechanics for medicine : deformation and flow collects the papers from the Medical Image Computing and Computer Assisted Intervention conference (MICCAI 2011) dedicated to research in the field of medical image computing and computer assisted medical interventions. The topics covered include, medical image analysis, image-guided surgery, surgical simulation, surgical intervention planning, disease prognosis and diagnostics, injury mechanism analysis, implant and prostheses design, and medical robotics."