molecular level simulations of langmuir monolayers and langmuir blodgett films

Molecular dynamics simulations of the tensile and melting behaviours of silicon nanowires

... pentagonal and hexagonal SiNWs along the /11 0S direction Justo et al [24] reported classical molecular dynamic simulations of silicon nanowires of various shapes and orientations Menon [20] and Ponomareva ... potential consists of two- and three-body interaction terms and were originally fitted to describe the crystalline and liquid silicon phases This potential consists of sums of two- and three-body ... properties of SiNWs The loading state in the present tension simulations is as follows: the relative positions of atoms within the five atomic layers at the top and bottom of NWs are fixed during simulations, ...

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Báo cáo hóa học: " Research Article Efﬁcient Uplink Modeling for Dynamic System-Level Simulations of Cellular and Mobile Networks" ppt

Danh mục: Hóa học - Dầu khí

... class of simulators which is capable of making very long SON simulations with the necessary level of accuracy It can be understood as a smart extension of snapshotbased tools with a time axis and ... Zload,c , Zpower,c , and Zctrl,c to a single number of unsatisfied users per cell With our high level of abstraction this is quite challenging since the sets of load-, power-, and control-unsatisfied ... generate a large number S of random C-tuples {v1,s , v2,s , , vC,s } with s = S containing samples of the random variables v1 , v2 , , vC As long as the number of samples S is sufficiently...

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Báo cáo hóa học: "Molecular Dynamics Simulations of the Roller Nanoimprint Process: Adhesion and Other Mechanical Characteristics" pot

Danh mục: Hóa học - Dầu khí

... MD simulation of the RNIL process The objectives of this study are to understand the deformation behavior of imprinted ﬁlm and the effect of adhesion and friction with changes of the roller tooth ... displacement of 0.002° per time step The unit of time step was 10-15 s The characteristic width and height of the roller tooth were both nm The roller was composed of 11294 atoms The width and height of ... imprinting caused the slip planes of (101) and ð" "Þ to occur at the left and right sides of the tooth at a 101 rotation angle of 31°, as shown in Fig 4c Effect of Taper Angle on Roller Nanoimprint...

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Comprehensive molecular dynamics simulations of carbon nanotubes under axial force or torsion vibration and new continuum models

Danh mục: Kỹ thuật - Công nghệ

... strain level of 22% for armchair and up-to a strain level of 16% for zigzag tube It will be also demonstrated that the tZ-λZ response of SWCNT depends on θ but it is independent of D and L The ... load (Pcr) and buckling strain (cr) of CNT depend on length (L), diameter (D), wall number, and θ of SWCNT We show that the Pcr and cr of zigzag SWCNT are greater than the Pcr or cr of its armchair ... number, and θ of non-chiral SWCNTs For chiral CNTs, Mcr and cr depend on twist direction also Mcr and cr of chiral SWCNT under anti-clockwise torsion, is greater than the Mcr and cr of chiral...

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molecular dynamics simulation of heat transfer and phase change during

Danh mục: Vật lý

... move out of the target with a velocity of about a thousand meters per second -100 10 15 20 Tim e (ps) 25 30 Figure 10 (a) Depths of the solid melted and vaporized, and (b) rate of melting and evaporation ... S., and Kuroki, M., 1993, "Molecular Dynamics Study of Solid Melting and Vaporization by Laser Irradiation," International Journal of Heat and Mass Transfer, 36, pp 20612067 Herrmann, R F W., and ... target and expressed as dI = − I (z ) / τ dz (13) certain range between the solid and the liquid, which is shown as the co-existence of the peak and the high base of the number density of atoms...

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molecular dynamics simulation of heat transfer and phase change during

Danh mục: Vật lý

... move out of the target with a velocity of about a thousand meters per second -100 10 15 20 Tim e (ps) 25 30 Figure 10 (a) Depths of the solid melted and vaporized, and (b) rate of melting and evaporation ... S., and Kuroki, M., 1993, "Molecular Dynamics Study of Solid Melting and Vaporization by Laser Irradiation," International Journal of Heat and Mass Transfer, 36, pp 20612067 Herrmann, R F W., and ... target and expressed as dI = − I (z ) / τ dz (13) certain range between the solid and the liquid, which is shown as the co-existence of the peak and the high base of the number density of atoms...

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molecular dynamics simulation of heat transfer and phase change during

Danh mục: Vật lý

... move out of the target with a velocity of about a thousand meters per second -100 10 15 20 Tim e (ps) 25 30 Figure 10 (a) Depths of the solid melted and vaporized, and (b) rate of melting and evaporation ... S., and Kuroki, M., 1993, "Molecular Dynamics Study of Solid Melting and Vaporization by Laser Irradiation," International Journal of Heat and Mass Transfer, 36, pp 20612067 Herrmann, R F W., and ... target and expressed as dI = − I (z ) / τ dz (13) certain range between the solid and the liquid, which is shown as the co-existence of the peak and the high base of the number density of atoms...

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Molecular level investigation of interface energy level alignment for organic electronics

Danh mục: Cao đẳng - Đại học

... L–1) and as films on quartz 86 Figure 6.3.3 XPS spectra of ETLs with various thickness deposited on Ag, (a) and (c) P 2p core level of Phen-NaDPO and NaBDPO, (b) and (d) C1s core level of ... resonance of the molecule states and metal continuum of states gives rise to a shift and broadening of the molecular levels Thus, in the final energy level alignment, both the interfacial dipole and ... inhibition of recombination of carriers The most important parameter controlling the spontaneous and continuous photocurrent is the energy level offsets of the HOMOs (and LUMOs) between donor and acceptors,...

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Molecular simulations of biofuel and water purification in metal organic frameworks

Danh mục: Y - Dược

... moisture stability of MOFs.130 With the development of stable MOFs, the perspective of using MOFs expands to new applications Janiak and coworkers employed ISE-1, a water stable MOF, as adsorbent ... adsorption, mobility, and vibration of water in ion-exchanged zeolite-like MOFs Molecular understanding for the adsorption of water and alcohols in hydrophilic and hydrophobic zeolitic MOFs is discussed ... framework atoms and heavy metal ions 103 ix List of Figures Figure 1.1 Synthesis of MOF-5 and Cu-BTC from molecular building blocks Figure 1.2 Application-oriented properties of MOFs with prototypical...

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Molecular simulations of transport and separation in protein crystals

Danh mục: Cao đẳng - Đại học

... design of new materials and optimization of engineering processes Numerous MC and MD simulations have been reported for adsorption and diffusion of fluids in inorganic and organic zeolites,79-84 and ... materials and biocatalysts.1,2 The pore sizes, surface areas, and porosities of protein crystals can vary with the nature of proteins and crystallization conditions, and thus offer a wide variety of ... MOLECULAR SIMULATIONS OF TRANSPORT AND SEPARATION IN PROTEIN CRYSTALS HU ZHONGQIAO (B Eng & M Eng., Tsinghua University) A THESIS SUBMITTED FOR THE DEGREE OF PhD DEPARTMENT OF CHEMICAL AND...

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Báo cáo y học: "Advances in Molecular Diagnosis of HBV Infection and Drug Resistance"

Danh mục: Y học thưởng thức

... technology, molecular beacons) that decrease the number of handling steps, reduce contamination, and increase throughput and the accuracy of quantification will further enhance the utility of these ... mutants Confirmation of spontaneous remission or co-infection Detection of low viral levels of uncertain clinical significance Cut-off levels for inactive disease unclear Threshold levels for progressive ... necessary should the rate of emergence of resistance and the impact of such mutations turn out to be clinically relevant for therapy management Molecular Mechanisms of Drug Resistance HBV is...

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Tài liệu Molecular Neurobiology of Alzheimer Disease and Related Disorders doc

Danh mục: Sức khỏe giới tính

... topics of neurobiological study of Alzheimer’s disease include the unraveling of the molecular mechanisms of neurofibrillary tangle formation in neuronal and glial cells; the molecular processing of ... of the Department of Psychiatry and Behavioral Proteomics, Preface XI Osaka University Graduate School of Medicine, since the time of Professor Jiro Kaneko and Professor Tsuyoshi Nishimura, and ... Institute of Science and Technology (NAIST), Takayama, Department of Clinical Neuroscience, Psychiatry, Graduate School of Medicine, Osaka University, Suita, Japan and Department of Biochemistry and Molecular...

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Tài liệu The Dynamic Retention Model for Air Force Officers- New Estimates and Policy Simulations of the Aviator Continuation Pay Program doc

Danh mục: Khoa học xã hội

... Theory and Estimates, RAND Corporation, R-3028-AF, 1984, and the extension of the basic DRM to take into account the eﬀect of the availability of multiyear contracts to certain classes of Air ... (USAF) needs to attract, promote, and retain the appropriate quantity and quality (e.g., experience level) of oﬃcers to execute current and future missions The pay and promotion system is a key tool ... policies RAND Project AIR FORCE RAND Project AIR FORCE (PAF), a division of the RAND Corporation, is the U.S Air Force’s federally funded research and development center for studies and analyses...

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Đề tài " Integrality of a ratio of Petersson norms and level-lowering congruences " pot

Danh mục: Thạc sĩ - Cao học

... f of weight k+1 and level N d where N is the level of f and −d is the discriminant of K In fact f , θχ /Ω = α θχ , θχ /Ω = αL(k + 1, χχρ )/Ω where α is the coeﬃcient of θχ in the expansion of ... ﬁnishing the proof of the integrality of the modular form g (and of the ratio f, f / g, g ) An amazing consequence of the integrality of g is that we can deduce from it the integrality of the Rankin-Selberg ... subspace of Sk (Γ, ω) generated by the images of all these maps is called the space of oldforms of level N + and character ω The orthogonal complement of the oldspace is called the new subspace and...

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Báo cáo khoa học: NMR and molecular dynamics studies of an autoimmune myelin basic protein peptide and its antagonist Structural implications for the MHC II (I-Au)–peptide complex from docking calculations ppt

Danh mục: Báo cáo khoa học

... binding and afﬁnity for I-Au because of occupation of the P1 pocket Recent thermodynamic and kinetic studies of the binding of TCRs to peptide–MHC ligands suggested that the low afﬁnity of the ... Comparison of the conformation of active and nonactive backbone cyclic analogs of substance P as a tool to elucidate features of the bioactive conformation: NMR and molecular dynamics in DMSO and water ... the side chain of Arg78 (Hg) and Glu82 (Hc1) and the medium-range NOE between the side chains of Asp81 (Hb) and Arg78 (Hg and Hc)] In addition, Glu82 interacts with the side chain of Lys75 The...

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Báo cáo khoa học: Molecular dynamics structures of peptide nucleic acidÆDNA hybrid in the wild-type and mutated alleles of Ki-ras proto-oncogene ppt

Danh mục: Báo cáo khoa học

... visualization of structure and dynamics of biomolecules and STO – A program for computing stochastic paths In Modeling of Biomolecular Structure 4069 Effect of A .C mismatch in PNAÆDNA and DNA duplexes and ... loss of hydrogen bond and weak stacking and also (b) entropic and enthalpic contribution resulting from the nature of interaction of water in the vicinity of mismatch [16] However, lack of structural ... 2B) of the DNA strand, and GA(23–24) (Fig 2C) and AT(24–25) (Fig 2D) steps of the PNA strand, ﬂanking the A24 C7 mismatch in PDwt (Scheme 1), and the corresponding AT(6–7) & TC(7–8) steps of the...

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Báo cáo khoa học: Molecular cloning, expression analysis and functional conﬁrmation of ecdysone receptor and ultraspiracle from the Colorado potato beetle Leptinotarsa decemlineata pdf

Danh mục: Báo cáo khoa học

... of primary amino acid structures of EcR and USP from L decemlineata (b) the analysis of mRNA expression proﬁle of L decemlineata, EcR and USP, and (c) the measurement of the binding afﬁnity of ... 6.29 and L migratoria USP showed higher homology to RXR of human and mouse than USP isoforms of dipteran and lepidopteran insects Thus, the functions of USP of L decemlineata, T molitor and L ... amino acid sequence of the PCR product was homologous to a corresponding part of EcRs of other insects Then we subsequently conducted 5¢-RACE and 3¢-RACE, and sequences of 1337-bp and 998-bp fragments...

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Báo cáo khoa học: A region within the C-terminal domain of Ure2p is shown to interact with the molecular chaperone Ssa1p by the use of cross-linkers and mass spectrometry doc

Danh mục: Báo cáo khoa học

... citrate and 0.1% formic acid) and spotted (0.5 lL) on a stainless steel MALDI target (Opti-TOF; Applied Biosystems) MALDI-TOF-TOF MS and MS ⁄ MS spectra were acquired with a MALDI-TOF ⁄ TOFÔ 4800 ... 11 and and 13, respectively Similar samples treated with BS3 are seen in lanes and 9, and 12 and and 14, respectively The arrows show the cross-linked Ure2p–Ssa1p complexes with apparent molecular ... apparent molecular masses of 120 and 160 kDa were excised Each protein band was subjected to in-gel enzymatic cleavage after reduction and alkylation of cysteine residues in the presence of 10 mm...

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Báo cáo khoa học: New roles of ﬂavoproteins in molecular cell biology: Histone demethylase LSD1 and chromatin pot

Danh mục: Báo cáo khoa học

... [55] The volumes of the cavities are ˚ 601, 313, 637 and 1736 A3 for PAO, MAO N, MAO B and LSD1, respectively (B) Overview of the active site surrounding the ﬂavin cofactor in each of the four structures ... Rossmann-fold topology and a substrate-binding domain Evolution has ‘modeled’ the structure of these AOD enzymes to ﬁt different amine substrates and cellular landscapes LSD1 was the subject of a dali search ... peptide (residues 1–16 of the N-terminal tail) is in magenta (the two ends of the peptide, residues and 16, are labeled accordingly) The FAD cofactor is in yellow ball -and- stick representation...

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Báo cáo khoa học: Sequences, geographic variations and molecular phylogeny of venom phospholipases and threeﬁnger toxins of eastern India Bungarus fasciatus and kinetic analyses of its Pro31 phospholipases A2 docx

Danh mục: Báo cáo khoa học

... mutational rates of the exon of the 3FTx genes are much faster than those of the PLA genes, leading to high variation of KBf-3FTx Cloning and cDNA sequencing Venom glands of only one of the KBf specimens ... present in B candidus venom, while 3FTx-RK is 84% identical to bucain [25] of B candidus Calcium binding and kinetic parameter of the P31-PLAs Four PLAs (Va, Vb-2, VI and II) of KBf and Bf contain ... the prey of Bf and king cobra consists mainly of snakes and reptiles, which are distinct from those of other kraits (e.g B candidus and B multicinctus, which prey on small catﬁshes, eels and rodents...

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