modeling dynamics behaviour of materials theoretical framework and applications

... precise picture of water at the surface of the protein, we looked at the number of water molecules within a specific layer of 0.25 nm from the surface of the protein (Fig 3), and the ratio of Fig Average ... 2431 ˆ N M Micaelo and C M Soares Modeling hydration mechanisms of enzymes of time Final parameters and standard errors are shown in supplementary Table S2 The residence times of the water molecules ... molecular dynamics and quantum mechanics analysis of the effect of DMSO on enzyme structure and dynamics: subtilisin J Am Chem Soc 118, 4175–4180 26 Yang L, Dordick JS & Garde S (2004) Hydration of...

Ngày tải lên: 16/03/2014, 10:20

... YM, YK, and HM; and the Research and Development of Innovative Simulation Software (RISS) project at the Institute of Industrial Science of the University of Tokyo to TN and YM Some of the calculations ... important materials in the field of energy, including the development of fuel cells and batteries In Chapter 17, Lau & Dunlap describe the dynamics of O2- in Y2O3 and in Y2O3 doped crystal and amorphous ... 10 Molecular Dynamics – Theoretical Developments and Applications in Nanotechnology and Energy The DF algorithm gracefully handles molecular systems consisting of small solute and solvent molecules,...

Ngày tải lên: 28/06/2014, 10:20

... the weighings were of the Sartorius brand, model Handy H110, with a range of 0–100 g and a precision of 0.0001 g The oven used to reach the anhydrous weight was of the Heraeus brand, model VT6025, ... spectrum of cellulose Table III Main functional groups present in wood and its absorption band Barker and Owen [4]; Michell and Higgins [23] Chang and Chang [7] Functional groups of old wood and new ... work of the architect Juan de Villanueva, and dates from the end of the eighteenth century The samples were taken from the principal roof rafters, which had been taken down at the end of 2000 and...

Ngày tải lên: 08/08/2014, 00:22

... experiences and environment factors and including time pressure and information A large number of theoretical models of negotiation have been developed in attempts to understand negotiation in terms of ... streams of literature in order to holistically understand the impact of important dynamics on negotiation process and outcomes We will first define “negotiation”, and then present an overview of three ... support and agent-based automation, 2) the systematic examination of the effects of different ENSs, and 3) elucidating the practitioners’ perceptions of e-Negotiations in B2B emarketplaces A theoretical...

Ngày tải lên: 12/09/2015, 08:18

... theoretical section of this thesis provides an review of literature and proposes a theoretical framework that covers all components of knowledge management The second, empirical section offers insight ... aspects of the theoretical framework Propositions about knowledge management implementation will therefore be composed from the study of literature It’s unit of analysis The unit of analysis of the ... information processing capacity of information technologies, the environment of using and sharing information and knowledge and the creative and innovative capacity of human beings (Yu, 2002) This...

Ngày tải lên: 11/12/2016, 11:09

... RADIOM~RY l M~HODS and S~bbaram Szekielda * SATELLITE Tsang, Kong, and Shin * THEORY DETECTION OF OF SEA ICE AND BY MICROWAVE DESCRIPTION IMAGING OF RADAR CROSS TECHNIQUES OF THE EARTH OF MICROWAVE ... ICEBERGS Haykin and Steinhardt ESTIMATION OF OPTICAL REMOTE SENSING OF ELECTROMAGNETIC WAVES: OF ELECTROMAGN~I~ OF ELECTROMAGNETIC WAVES: Scattering of Electromagnetic Waves: Theories and Applications ... Additional Sensing of Soil Readings 220 229 SCATTERING AND Scattering APPLICATIONS Single and Particle Applications 21 Synthetic 22 Interferometric SAR 23 Active Sensing of Half-Space of Single Aperture...

Ngày tải lên: 17/03/2014, 13:40

... nanostructure and in the vicinity (and beneath) of a Pd nanoparticle The radius of the depletion region is determined by the radius of the spillover zone (c) Response of a pristine (dashed line) and Pd-functionalized ... obtain desired materials, one needs to prudently select the species of precursor and surfactants, and also set the other parameters such as temperature, pH value, and concentration of the reactants ... Doubtlessly a thorough understanding of the fundamental properties of the Q1D metal oxide system is indisputably the prerequisite of research and development towards practical applications This section...

Ngày tải lên: 20/03/2014, 13:06

... strength, its flexibility, and its low softening temperature Its lack of strength and rigidity kept polyethylene out of most structural applications The low softening point restricted applications to those ... Development of Polyethylene Production Processes Morphology and Crystallization of Polyethylene Properties of Polyethylene Characterization and Testing The Chemistry of Polyethylene Orientation of Polyethylene ... molecular weight distribution may be (and often is) simplistically defined in terms of the ratio of two of the molecular weight averages The breadth and shape of the molecular weight distribution...

Ngày tải lên: 02/04/2014, 16:27

... (Eds.) The Chemistry of Nanomaterials Synthesis, Properties and Applications in Volumes Volume Prof Dr C N R Rao CSIR Centre of Excellence in Chemistry and Chemistry and Physics of Materials Unit Jawaharlal ... of arrays and superlattices are of vital interest to the science and technology of nanomaterials The structure and properties of nanomaterials differ significantly from those of atoms and molecules ... those of bulk materials Synthesis, structure, energetics, response, dynamics and a variety of other properties and related applications form the theme of the emerging area of nanoscience, and there...

Ngày tải lên: 04/06/2014, 14:19

... the closure of a set B by B, the convex hull of B by coB and the closure of the convex hull of B by coB Now, we give our main theorems Theorem 2.10 Let (X,Q) be a generating space of sub-strong ... theory and applications of probabilistic metric spaces I, Applied Mathematics and Mechanics (1988), no 2, 123–133 [11] S S Zhang and J L Guo, Probability integrals, Gateaux differentials and the ... therefore complete and closed in X (ii) A subset of X is compact if and only if it is precompact and complete Proof It follows from Lemma 2.4 and [4, pages 59–61] 4 Fixed point theorems in generating...

Ngày tải lên: 22/06/2014, 22:20

... (2) ), and our aim is to show the existence and uniqueness of a global positive solution and the asymptotic behavior of the solution with particular emphasis on the global attraction of a positive ... general system Existence and uniqueness of positive solution Before discussing the asymptotic behavior of the solution of (1.1) we show the existence and uniqueness of a positive solution under ... ᏿, and it does not rule out the possibility of existence of positive solutions outside of ᏿ Comparison theorems To investigate the asymptotic behavior of the solution we consider a class of quasimonotone...

Ngày tải lên: 23/06/2014, 00:20

... development and usage of future humanoid robots The editor of the book has extensive research and development experience, and he has patents and publications in the area of humanoid robotics, and his ... learning of the frequency and the waveform of the input signal The input into the system ydemo (t) is an arbitrary periodic signal of one or more degrees of freedom (DOF) The task of frequency and ... designed joint DOF, the new joint angle vectors should be explored in expanded joint DOF adding redundant joints The concept of deterioration of the reachable area and expansion of joint DOF is shown...

Ngày tải lên: 27/06/2014, 00:20

... development and usage of future humanoid robots The editor of the book has extensive research and development experience, and he has patents and publications in the area of humanoid robotics, and his ... learning of the frequency and the waveform of the input signal The input into the system ydemo (t) is an arbitrary periodic signal of one or more degrees of freedom (DOF) The task of frequency and ... designed joint DOF, the new joint angle vectors should be explored in expanded joint DOF adding redundant joints The concept of deterioration of the reachable area and expansion of joint DOF is shown...

Ngày tải lên: 28/06/2014, 03:20

... domain of F range of F graph of F kernel of F Fr´chet coderivative of F at (x, y) e Mordukhovich coderivative of F at (x, y) vii List of Figures 4.1 The sequences {(xk , αk )}k∈IN , {zk }k∈IN , and ... x∗ k set of positive natural numbers empty set set of real numbers set of x ∈ I with x > R set of x ∈ I with x ≥ R set of x ∈ I with x ≤ R set of generalized real numbers absolute value of x ∈ ... of Chapter and Chapter were published on the journals Nonlinear Analysis [38], Journal of Mathematics and Applications [39], Acta Mathematica Vietnamica [40], Journal of Optimization Theory and...

Ngày tải lên: 23/08/2014, 04:24

... approaches, both theoretical modeling and numerical modeling using RVE concept, are reviewed Advantages and limits of RVE approach are also presented The plausibility of RVE approach for modeling the ... Selection of healing agent and storage system 143 5.2.2 Proof -of- concept experiments 149 5.2.2.1 Materials and specimens preparation 149 5.2.2.2 Test procedure 150 5.2.2.3 Results and discussions ... is basically a proof -of- concept and investigated the suitability of glass, copper and aluminum as hollow fiber material to house the healing agent, and vinyl ester 411-C50 and EPON-862 epoxy...

Ngày tải lên: 09/09/2015, 18:54

... cells and organisms as a major player in the complexity of live systems They made it possible to reveal conserved and variable elements of the genomes and to suppose that tens of thousands of proteins ... a series of exons may be "join"ed into a full coding sequence Standardized qualifiers provide precision and parsibility of descriptive details A combination of standardized qualifiers and their ... terms of their direction of transcription, position, lengths and functional categories This effectively provides the functionality of genome display and can be helpful for delineating sets of candidate...

Ngày tải lên: 15/09/2015, 17:11

... depending on Ω , Ω , Ω and χ Proof Repeating the proof of Lemma 3.2 in [HHQ] The next lemma is a crucial tool for the proof of the local property of the class Em,χ and for lower bounds of the log canonical ... definition of some Cegrell classes of plurisubharmonic functions (see [Ce1] and [Ce2]), as well as, the class of m-subharmonic (Ω) and F (Ω) introfunctions introduced by Blocki in [Bl1] and the ... compact subset of Ω implies that v ≤ u on Ω Local property of a class of m-subharmonic functions and applications By M SHm (Ω) we denote the set of m-maximal functions on Ω One of essential results...

Ngày tải lên: 16/10/2015, 09:36

... dependence of Young’s modulus for some materials of table 2.3 In each spatial direction, the distance of the surface from the origin is a measure of Young’s modulus 2.5 Isotropy and anisotropy of macroscopic ... Dependence of Young’s modulus on the amount of alloyed nickel in copper [33] In table 2.1, a survey of the Young’s moduli of several engineering materials is given The elastic stiffness of ceramics ... forces and the resulting material deformations can be described Subsequently, the timeindependent elastic behaviour of materials will be described Often, it is simply called ‘the elastic behaviour ,...

Ngày tải lên: 11/08/2014, 15:20

... the size of the indentation and the yield strength of the material can be derived The material displaced by the indenter moves and causes a bulge, with a volume that is the same as that of the ... material because of the constant volume In reality, the volume of the bulge is usually smaller than that of the indentation, showing that the assumption 110 Plasticity and failure of a rigid material ... elastic and plastic properties of the material play a role In materials that are not linear-elastic and can deform with large elastic deformations, there is no simple relation between hardness and...

Ngày tải lên: 11/08/2014, 15:20