1-20 of 424 Search Results for

molecular modeling

Follow your search
Access your saved searches in your account

Would you like to receive an alert when new items match your search?
Close Modal
Sort by
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005434
EISBN: 978-1-62708-196-2
... Abstract This article focuses on transport phenomena and modeling approaches that are specific to vapor-phase processes (VPP). It discusses the VPP for the synthesis of materials. The article reviews the basic notions of molecular collisions and gas flows, and presents transport equations...
Image
Published: 01 December 2009
Fig. 45 Molecular dynamics modeling of dislocation motion and void formation in the vicinity of a hard particle. Source: Ref 45 More
Image
Published: 30 August 2021
Fig. 36 Axisymmetric finite-element analysis model of molecular sieve vessel, including boundary conditions, applied loads, and top and bottom nozzle region mesh refinement More
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005544
EISBN: 978-1-62708-197-9
... Facility of the Department of Chemistry at the University of Pennsylvania. It offers molecular modeling, simulation, mathematical software packages, and the Cambridge Structural Database. University of Pennsylvania http://help.chem.upenn.edu/ CASTEP CASTEP is a software package that uses density...
Series: ASM Handbook
Volume: 24
Publisher: ASM International
Published: 15 June 2020
DOI: 10.31399/asm.hb.v24.a0006546
EISBN: 978-1-62708-290-7
... distribution. The second section covers polymer powder-bed sintering/ fusion, discussing the different levels of scale used to address modeling and the impact of process settings: thermodynamics at the powder-bed surface, consolidation of adjacent particles in the fusion process, and fusion and molecular-level...
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005502
EISBN: 978-1-62708-197-9
... Abstract This article presents the governing equations and methodologies to model the press and sinter powder metallurgy, including continuum, micromechanical, multiparticle, and molecular dynamics approaches. It describes the constitutive relation for compaction and sintering. The article...
Series: ASM Handbook
Volume: 11B
Publisher: ASM International
Published: 15 May 2022
DOI: 10.31399/asm.hb.v11B.a0006930
EISBN: 978-1-62708-395-9
... viscous and elastic properties. Thus, models that represent the behavior of plastics need to incorporate viscous along with elastic behavior. Two of the models used for such studies are the Maxwell model ( Fig. 3a ) and the Kelvin–Voigt model ( Fig. 3b ). The Maxwell model consists of a spring...
Series: ASM Desk Editions
Publisher: ASM International
Published: 01 November 1995
DOI: 10.31399/asm.hb.emde.a0003025
EISBN: 978-1-62708-200-6
... Abstract Mechanical properties are often the most important properties in the design and selection of engineering plastics. Temperature, molecular structure, crystallinity, viscoelasticity, and effects of environment, fillers and reinforcements are considered as the basic factors affecting...
Series: ASM Handbook
Volume: 11B
Publisher: ASM International
Published: 15 May 2022
DOI: 10.31399/asm.hb.v11B.a0006918
EISBN: 978-1-62708-395-9
... engineering polymers. The article describes fracture mechanics solutions and approaches to the fatigue characterization of engineering polymers when dealing with macroscale fatigue crack growth. It includes mechanistic images for high-density polyethylene, ultrahigh-molecular-weight polyethylene, nylon 6, 6...
Series: ASM Handbook
Volume: 23
Publisher: ASM International
Published: 01 June 2012
DOI: 10.31399/asm.hb.v23.a0005676
EISBN: 978-1-62708-198-6
... polymers, including the polymerization method, how the material deforms, or molecular origin or stability. The article contains tables that list common medical polymers used in medical devices. It explains the medical polymer selection criteria and regulatory aspects of materials selection failure analysis...
Image
Published: 01 December 2009
Fig. 18 Procedures and models used for the multiscale simulation of chemical vapor deposition (CVD) and physical vapor deposition (PVD) over topography. (a) Sequence of models proposed for simulation of TiN ionized PVD (IPVD) over topography. Source: Ref 185 . (b) Multilength approach More
Image
Published: 01 December 2009
Fig. 19 Main simulation models used in materials science and related length and time scales. DFT, density functional theory; MD, molecular dynamics; MC, Monte Carlo. Source: Ref 177 More
Series: ASM Handbook
Volume: 1A
Publisher: ASM International
Published: 31 August 2017
DOI: 10.31399/asm.hb.v01a.a0006298
EISBN: 978-1-62708-179-5
... and molecular diffusion time scales are of the same order of magnitude and must be accounted for in emission modeling, and sand-mold heat penetration (heat diffusive time) is approximately 1 order of magnitude higher than gas convection and diffusion. In this case, high-thermal-diffusivity sand molds...
Series: ASM Handbook
Volume: 10
Publisher: ASM International
Published: 15 December 2019
DOI: 10.31399/asm.hb.v10.a0006662
EISBN: 978-1-62708-213-6
... of molecular vibrations, which can be useful in analyzing complicated infrared spectra. Normal-Coordinate Analysis Normal-coordinate analysis begins by describing a molecular structure as a collection of balls and massless springs. This is a reasonable model based on chemical intuition. The balls...
Series: ASM Handbook
Volume: 11B
Publisher: ASM International
Published: 15 May 2022
DOI: 10.31399/asm.hb.v11B.a0006915
EISBN: 978-1-62708-395-9
... effect on solubility, chemical resistance, and softening point. Silicon Silicon is found primarily in silicones, where it imparts low surface energy and resistance to oxidation. Phosphorus Low-molecular-weight phosphorus-containing additives or co-monomers are used as flame retardants...
Series: ASM Handbook Archive
Volume: 10
Publisher: ASM International
Published: 01 January 1986
DOI: 10.31399/asm.hb.v10.a0001735
EISBN: 978-1-62708-178-8
...-coordinate analysis begins by describing a molecular structure as a collection of balls and massless springs. This is a reasonable model based on chemical intuition. The balls represent atoms, and springs the forces or chemical bonds between atoms. The problem would be simple if bonds stretched or bond...
Series: ASM Handbook
Volume: 8
Publisher: ASM International
Published: 01 January 2000
DOI: 10.31399/asm.hb.v08.a0003318
EISBN: 978-1-62708-176-4
..., temperature, and environment of the test; and the molecular properties of the polymer. These factors are of considerable interest and practicality for the safe design of structural polymeric components subjected to repetitive loading. When designing for the fatigue life of an engineering plastic, one...
Series: ASM Handbook
Volume: 11B
Publisher: ASM International
Published: 15 May 2022
DOI: 10.31399/asm.hb.v11B.a0006933
EISBN: 978-1-62708-395-9
...-temperature superposition to project behavior over time. Example 3 in this article illustrates the use of creep modeling. Aging and Degradation Changes in the mechanical properties of plastic resins that arise from molecular degradation or aging can be evaluated via DMA. Such changes can significantly...
Series: ASM Handbook
Volume: 5B
Publisher: ASM International
Published: 30 September 2015
DOI: 10.31399/asm.hb.v05b.a0006073
EISBN: 978-1-62708-172-6
..., but in combination, sometimes with unpredictable catastrophic results. Variability within a Properly Applied Coating Layer Coating materials—even when thoroughly mixed, applied, dried, and cured properly—have, from a molecular point of view, great variability in their compositional makeup. The articles...
Series: ASM Handbook
Volume: 18
Publisher: ASM International
Published: 31 December 2017
DOI: 10.31399/asm.hb.v18.a0006409
EISBN: 978-1-62708-192-4
... Descriptions At the microscopic level, atomistic methods such as molecular dynamics ( Ref 35 ) describe the material as a collection of molecules (or atoms) in which the inter- and intramolecular/atomic forces or potentials are modeled via fundamental theoretical relations or approximate relations based...