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molecular modeling
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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...
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. It describes the modeling of vapor-surface interactions and kinetics of hetereogeneous processes as well as the modeling and kinetics of homogenous reactions in chemical vapor deposition (CVD). The article provides information on the various stages of developing models for numerical simulation of the transport phenomena in continuous media and transition regime flows of VPP. It explains the methods used for molecular modeling in computational materials science. The article also presents examples that illustrate multiscale simulations of CVD or PVD processes and examples that focus on sputtering deposition and reactive or ion beam etching.
Image
in Models for Fracture during Deformation Processing
> Fundamentals of Modeling for Metals Processing
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
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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
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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...
Abstract
This article demonstrates the depth and breadth of commercial and third-party software packages available to simulate metals processes. It provides a representation of the spectrum of applications from simulation of atomic-level effects to manufacturing optimization. The article tabulates the software name, function or process applications, vendor or developer, and website information.
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...
Abstract
This article focuses on four industrial additive manufacturing approaches that are used to create polymer parts. The first section focuses on material extrusion, providing information on lumped-parameter material flow models and higher-fidelity models developed to estimate temperature 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 behavior within particles. The third section on vat photopolymerization (VPP) discusses two primary approaches to modeling VPP processes, namely a lumped-parameter approach to estimate cured regions in the vat, known as the Jacobs model, and a high-fidelity, continuum approach that uses finite-element methods. The final section is devoted to material jetting, focusing on simulations used to study droplet generation at the nozzle and droplet impact.
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...
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 discusses the experimental determination of material properties and simulation verification for compaction and sintering. It reviews the use of modeling and simulation of press and sinter powder metallurgy, including gravitational distorting in sintering, compaction optimization, sintering optimization, and coupled press and sinter optimization.
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...
Abstract
Rheology is defined as the study of the flow and deformation of matter. This article begins with an examination of flow behavior. It describes the geometries and methods employed for rheological testing of polymers in their molten state. It also discusses materials that are predominantly in the solid state and the methods employed for solids testing. Examples of unidirectional and dynamic oscillatory testing are provided for different mechanical behaviors.
Book Chapter
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...
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 the mechanical properties of engineering plastics. The testing methods for determining mechanical properties, including stress-strain test, modulus-directed tensile test, strength test, strength-directed tensile test, impact test, and dynamic mechanical test are discussed.
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...
Abstract
This article reviews generalized test methodologies for fatigue characterization of polymers and examines fatigue fracture mechanisms in different engineering plastics. It provides detailed micromechanistic images of crack-tip processes for a variety of semicrystalline and amorphous 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, polycarbonate, and polypropylene. The article describes the micromechanisms of toughening of plastics and uses a macroscale approach of applying fracture mechanics to the fatigue life prediction of engineering polymers, building on the mechanistic concepts. It also describes the factors affecting fatigue performance of polymers.
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...
Abstract
Polymers offer a wide range of choices for medical applications because of their versatility in properties and processing. This article provides an overview of polymeric materials and the characteristics that make them a unique class of materials. It describes the ways to classify 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 and prevention. Failure analysis and prevention processes to determine the root cause of failures that arise at different stages of the product life cycle are reviewed. The article describes the mechanisms of plastic product failure analysis. It discusses the trends in the use of medical polymers, such as high-performance polymers for implants, tissue engineering, and bioresorbable polymers.
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
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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
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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...
Abstract
Modeling of gas evolution during sand mold castings is one of the most important technical and environmental issues facing the metal casting industry. This article focuses on describing the capability of numerically predicting gas evolution for the furan binder/silica sand system. It illustrates numerical modeling to study the gas evolution from furan binder/silica sand mold aggregate for aluminum, cast iron, and steel alloy cast components. The article discusses simulation results and experimental validation for aluminum alloys, cast iron castings, and steel alloys, as well as a parametric study that investigated the effects of various variables. It concludes with information on the application of 3-D modeling methodology to investigate gas emissions in furan binder/silica sand castings for steel 4140 and aluminum A356 alloys.
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...
Abstract
Infrared (IR) spectra have been produced by transmission, that is, transmitting light through the sample, measuring the light intensity at the detector, and comparing it to the intensity obtained with no sample in the beam, all as a function of the infrared wavelength. This article discusses the sampling techniques and applications of IR spectra as well as the molecular structure information it can provide. The discussion begins with a description of the general principle of IR spectroscopy. This is followed by a section on commercial IR instruments. Sampling techniques and accessories necessary in obtaining the infrared spectrum of a material are then discussed. The article presents various techniques and methods involved in IR qualitative analysis and quantitative analysis. It ends with a few examples of the applications of IR spectroscopy.
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...
Abstract
This article provides practical information and data on property development in engineering plastics. It discusses the effects of composition on submolecular and higher-order structure and the influence of plasticizers, additives, and blowing agents. It examines stress-strain curves corresponding to soft-and-weak, soft-and-tough, hard-and-brittle, and hard-and-tough plastics and temperature-modulus plots representative of polymers with different degrees of crystallinity, cross-linking, and polarity. It explains how viscosity varies with shear rate in polymer melts and how processes align with various regions of the viscosity curve. It discusses the concept of shear sensitivity, the nature of viscoelastic properties, and the electrical, chemical, and optical properties of different plastics. It also reviews plastic processing operations, including extrusion, injection molding, and thermoforming, and addresses related considerations such as melt viscosity and melt strength, crystallization, orientation, die swell, melt fracture, shrinkage, molded-in stress, and polymer degradation.
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...
Abstract
Infrared (IR) spectroscopy is a useful technique for characterizing materials and providing information on the molecular structure, dynamics, and environment of a compound. This article provides the basic principles and instrumentation of IR spectroscopy. It discusses the sampling techniques of IR spectroscopy, namely, attenuated total reflectance spectroscopy, diffuse reflectance spectroscopy, infrared reflection-absorption spectroscopy, emission spectroscopy, and photoacoustic spectroscopy, and chromatographic techniques. Explaining the qualitative analysis of IR spectroscopy, the article provides information on spectral absorbance-subtraction, analysis of components in spectral matrix mixture, and determination of exact peak location of broad profiles. It discusses the quantitative analysis that mainly includes Beer's law for single compound in single wave number. The article also exemplifies the applications of IR spectroscopy.
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...
Abstract
This article provides a review of fatigue test methodologies and an overview of general fatigue behavior, fatigue crack initiation and fatigue crack propagation of advanced engineering plastics. It also describes the factors affecting fatigue performance of polymers and concludes with information on fractography, a useful tool in failure analysis.
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...
Abstract
This article reviews analytical techniques that are most often used in plastic component failure analysis. The description of the techniques is intended to familiarize the reader with the general principles and benefits of the methodologies, namely Fourier transform infrared spectroscopy, energy-dispersive x-ray spectroscopy, differential scanning calorimetry, thermogravimetric analysis, and dynamic mechanical analysis. The article describes the methods for molecular weight assessment and mechanical testing to evaluate plastics and polymers. The descriptions of the analytical techniques are supplemented by a series of case studies to illustrate the significance of each method. The case studies also include pertinent visual examination results and the corresponding images that aided in the characterization of the failures.
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...
Abstract
This article discusses the environmental influences on protective coating films that can result in deterioration. These environmental factors can be classified into four groups: (1) energy: solar, heat; (2) permeation: moisture, solvent, chemical, and gas; (3) stress: drying and curing-internal stress, and vibration-external stress; and (4) biological influences such as microbiological, mildew, and marine fouling.
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...
Abstract
This article provides an overview of experimental, analytical, and numerical tools for temperature evaluation of dry and lubricated systems. It describes the analytical methods and numerical techniques for frictional heating and temperature estimation, as well as viscous heating in full-film lubrication. The article also discusses the viscous heating temperature measurements and numerical analysis of viscous heating.
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