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Title: A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing

Abstract

In the present work, we study one of the major additive manufacturing processes, i.e., the binder jetting printing (BJP) process, at the molecular level through atomistic-scale level representations of powders and binder solutions with chromium-oxide (Cr-oxide) nanoparticles and water-based diethylene glycol solutions, respectively. The results show that both diethylene glycol and water contribute to the bonding of Cr-oxide particles during the print and curing stages by forming a hydrogen bond network. Heating the system to the burn-out temperature results in the oxidation of diethylene glycol and the decomposition of the hydrogen bond network. Subsequently, Cr-oxide particles are partially sintered by forming Cr–O bonds. The final sintering facilitates further Cr–O bond formation. Additionally, the influence of the chemical composition of the binder solution is investigated by performing ReaxFF molecular dynamics simulations on two sets of systems, which control the number of water and diethylene glycol molecules, respectively. Our results demonstrate that adding both diethylene glycol and water to the binder solution can raise the number of “useful” hydrogen bonds, resulting in a higher breaking strength at the print and curing stages. During the burn-out and sintering stages, the influence of water on the breaking strength is not obvious. In contrast, anmore » optimal quantity of binder species exists for the breaking strength after sintering. A comparison of the ReaxFF molecular dynamics simulations using 2-ethoxyethanol, diethylene glycol and 1-(2,2,2-trihydroxyethoxy)ethane-2,2,2-triol as the binder phase indicates that an increasing number of hydroxyl groups leads to higher breaking strength at the print and curing stages. The findings from this study can be extended to identify the optimal binder chemistry, curing and sintering conditions for different material systems.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Pennsylvania State Univ., University Park, PA (United States)
Publication Date:
Research Org.:
Univ. of Utah, Salt Lake City, UT (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1595984
Alternate Identifier(s):
OSTI ID: 1562734
Grant/Contract Number:  
SC0019285; SC001928
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 21; Journal Issue: 38; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Gao, Yawei, Shin, Yun Kyung, Martinez, Daniel, Manogharan, Guha, and van Duin, Adri C. T. A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing. United States: N. p., 2019. Web. doi:10.1039/C9CP03585K.
Gao, Yawei, Shin, Yun Kyung, Martinez, Daniel, Manogharan, Guha, & van Duin, Adri C. T. A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing. United States. https://doi.org/10.1039/C9CP03585K
Gao, Yawei, Shin, Yun Kyung, Martinez, Daniel, Manogharan, Guha, and van Duin, Adri C. T. Tue . "A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing". United States. https://doi.org/10.1039/C9CP03585K. https://www.osti.gov/servlets/purl/1595984.
@article{osti_1595984,
title = {A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing},
author = {Gao, Yawei and Shin, Yun Kyung and Martinez, Daniel and Manogharan, Guha and van Duin, Adri C. T.},
abstractNote = {In the present work, we study one of the major additive manufacturing processes, i.e., the binder jetting printing (BJP) process, at the molecular level through atomistic-scale level representations of powders and binder solutions with chromium-oxide (Cr-oxide) nanoparticles and water-based diethylene glycol solutions, respectively. The results show that both diethylene glycol and water contribute to the bonding of Cr-oxide particles during the print and curing stages by forming a hydrogen bond network. Heating the system to the burn-out temperature results in the oxidation of diethylene glycol and the decomposition of the hydrogen bond network. Subsequently, Cr-oxide particles are partially sintered by forming Cr–O bonds. The final sintering facilitates further Cr–O bond formation. Additionally, the influence of the chemical composition of the binder solution is investigated by performing ReaxFF molecular dynamics simulations on two sets of systems, which control the number of water and diethylene glycol molecules, respectively. Our results demonstrate that adding both diethylene glycol and water to the binder solution can raise the number of “useful” hydrogen bonds, resulting in a higher breaking strength at the print and curing stages. During the burn-out and sintering stages, the influence of water on the breaking strength is not obvious. In contrast, an optimal quantity of binder species exists for the breaking strength after sintering. A comparison of the ReaxFF molecular dynamics simulations using 2-ethoxyethanol, diethylene glycol and 1-(2,2,2-trihydroxyethoxy)ethane-2,2,2-triol as the binder phase indicates that an increasing number of hydroxyl groups leads to higher breaking strength at the print and curing stages. The findings from this study can be extended to identify the optimal binder chemistry, curing and sintering conditions for different material systems.},
doi = {10.1039/C9CP03585K},
url = {https://www.osti.gov/biblio/1595984}, journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 38,
volume = 21,
place = {United States},
year = {2019},
month = {9}
}

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Works referenced in this record:

Synthesis, sintering, and magnetic properties of nanophase Cr2O3
journal, June 1995


Binder-Jet Printing of Fine Stainless Steel Powder with Varied Final Density
journal, November 2016


Parallel depth first search. Part I. Implementation
journal, December 1987


Depth-First Search and Linear Graph Algorithms
journal, June 1972


Powder bed binder jet 3D printing of Inconel 718: Densification, microstructural evolution and challenges☆
journal, August 2017


Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
journal, February 2010


Niobium coatings on 316L stainless steel for improving corrosion resistance
journal, December 1991


Hydrogen bonding in biological molecules—an update
journal, October 1991


Binder Jetting: A Novel NdFeB Bonded Magnet Fabrication Process
journal, April 2016


Infiltration of Nanoparticles into Porous Binder Jet Printed Parts
journal, January 2016


A new physics-based model for equilibrium saturation determination in binder jetting additive manufacturing process
journal, January 2018


Reactive Molecular Dynamics Study of the pH-Dependent Dynamic Structure of α-Helix
journal, September 2014


Ink-Jet Printing of Binders for Ceramic Components
journal, April 2002


Effects of layer thickness and binder saturation level parameters on 3D printing process
journal, July 2010


ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001


Process development toward full-density stainless steel parts with binder jetting printing
journal, October 2017


Methoxy group as an acceptor of proton in hydrogen bonds
journal, December 2002


Development of a ReaxFF description for gold
journal, September 2008


Formation of chromium oxide on 316L austenitic stainless steel
journal, July 1996

  • Ohmi, Tadahiro; Nakagawa, Yoshinori; Nakamura, Masakazu
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 14, Issue 4
  • https://doi.org/10.1116/1.580010

XPS and SEM studies of chromium oxide films chemically formed on stainless steel 316 L
journal, July 2000


Sintering Chromium Oxide with the Aid of TiO 2
journal, March 1979


Corrosion protection of 316 L stainless steel by a TiO2 nanoparticle coating prepared by sol–gel method
journal, October 2005


Optimization of Binder Jetting Using Taguchi Method
journal, January 2017


Reactions of laser-ablated chromium atoms with dioxygen. Infrared spectra of CrO, OCrO, CrOO, CrO3, Cr(OO)2, Cr2O2, Cr2O3 and Cr2O4 in solid argon
journal, August 1997


Additive manufacturing of near-net-shape bonded magnets: Prospects and challenges
journal, July 2017


Effect of Layer Thickness and Orientation on Mechanical Behavior of Binder Jet Stainless Steel 420 + Bronze Parts
journal, January 2015


Depth-first search and linear graph algorithms
conference, October 1971