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201003s2020 ne o 001 0 eng d |
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|a YDX
|b eng
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|a GBC0B7156
|2 bnb
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|a 019886970
|2 Uk
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|a 9780128214985
|q (electronic bk.)
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|a 0128214988
|q (electronic bk.)
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|z 9780128214954
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|z 0128214953
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|a (OCoLC)1198713605
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|a TA418.9.N35
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|a 620.1/15
|2 23
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|a Computational modelling of nanomaterials /
|c edited by Panagiotis Grammatikopoulos.
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|a Amsterdam, Netherlands :
|b Elsevier,
|c 2020.
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|a 1 online resource
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| 336 |
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|a text
|b txt
|2 rdacontent
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| 337 |
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|a computer
|b c
|2 rdamedia
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| 338 |
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|a online resource
|b cr
|2 rdacarrier
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| 490 |
0 |
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|a Frontiers of nanoscience ;
|v 17
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| 500 |
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|a Includes index.
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|a Front Cover -- Computational Modelling of Nanomaterials -- Series Page -- Computational Modelling of Nanomaterials -- Copyright -- Contents -- Contributors -- Preface -- REFERENCE -- 1 -- Perspective of computational modeling of nanomaterials -- 1. History -- 2. Rise of nanoscience -- 3. Computer simulation of nanomaterials -- References -- 2 -- Computational modeling of nanoparticles in inert environment -- 1. Historical background and current challenges -- 2. Computational modeling method -- 2.1 Calculating the energy of a NP: quantum versus classical -- 2.2 Study dynamics: molecular dynamics
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| 505 |
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|a 2.3 Atomistic Monte Carlo method -- 2.4 Metropolis Monte Carlo -- 2.5 Simulation of diffusional processes -- 2.6 Kinetic Monte Carlo -- 2.6.1 Calculation of energy barriers for KMC simulations -- 2.6.2 Formation of Fe nanocubes by KMC methods -- 3. Multiscale modeling of NPs in practice -- 3.1 Modeling a NP in inert gas-phase thermostat -- 3.2 Simulation of NP nucleation and growth in gas-phase condensation -- 3.3 NP emission from a solid Ar matrix -- 4. Conclusion -- Acknowledgment -- References -- 3 -- Multiscale modeling of magnetic nanoparticle systems -- 1. Introduction -- 2. The model
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|a 2.1 Electronic structure calculations of single magnetic nanoparticles -- 2.2 Mesoscopic-scale modeling -- 3. Case studies -- 3.1 Case study 1: magnetic behavior of Mn ferrite nanoparticles -- 3.2 Case study 2: magnetic behavior of Co ferrite nanoparticles coated with organic ligands -- 4. Concluding remarks -- Acknowledgment -- References -- 4 -- Formation and growth of fractal-like agglomerates and aggregates in the gas phase -- 1. Introduction -- 2. Nanoparticle characterization: size and structure -- 3. Nucleation, condensation, and surface growth -- 3.1 Metallic nanoparticles
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|a 3.2 Carbonaceous nanoparticles -- 4. Nanoparticle sintering -- 4.1 Sintering mechanisms -- 4.2 Sintering rates by molecular dynamics -- 4.3 Sintering rates by discrete element method -- 5. Coagulation -- 5.1 Coagulation by full coalescence -- 5.2 Coagulation by agglomeration -- 5.3 Coagulation by agglomeration and surface growth -- 6. Multiscale modeling -- 7. Concluding remarks -- References -- 5 -- Tuning thermal transport in nanowires: molecular dynamics and Monte Carlo simulations -- 1. Introduction -- 2. Methodology -- 2.1 Molecular dynamics
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|a 2.2 Monte Carlo method for the solution of the Boltzmann transport equation -- 2.2.1 Introduction -- 2.2.2 BTE formulation for phonons -- 2.2.3 Monte Carlo implementation -- 3. Studies -- 3.1 Silicon nanowires with diameter modulation -- 3.2 Growth direction of Bi2Te3 nanowires -- 4. Conclusions -- References -- 6 -- Protein modeling -- 1. Introduction to protein structure modeling -- 2. Modeling of protein structure based on sequence -- 2.1 Terminology and molecular file format -- 2.2 Application programs -- 2.3 Homology modeling of L-PGDS -- 2.3.1 Target sequence -- 2.3.2 Template selection
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| 650 |
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|a Nanostructured materials
|x Computer simulation.
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| 650 |
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6 |
|a Nanomat�eriaux
|0 (CaQQLa)201-0258061
|x Simulation par ordinateur.
|0 (CaQQLa)201-0379159
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| 700 |
1 |
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|a Grammatikopoulos, Panagiotis.
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| 776 |
0 |
8 |
|i Print version:
|t Computational modelling of nanomaterials.
|d Amsterdam, Netherlands : Elsevier, 2020
|z 0128214953
|z 9780128214954
|w (OCoLC)1130247926
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| 856 |
4 |
0 |
|u https://sciencedirect.uam.elogim.com/science/bookseries/18762778/17
|z Texto completo
|
