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

Research output: Contribution to journalArticle

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, 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.

Original languageEnglish (US)
Pages (from-to)21517-21529
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume21
Issue number38
DOIs
StatePublished - Jan 1 2019

Fingerprint

printing
Binders
Molecular dynamics
Printing
glycols
molecular dynamics
curing
chromium oxides
sintering
Curing
Sintering
Water
water
interactions
Hydrogen bonds
hydrogen bonds
triols
3D printers
Ethane
ethane

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{fa56f26fc8b140b38b310eef17c23ada,
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, 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.",
author = "Yawei Gao and {Kyung Shin}, Yun and Daniel Martinez and Guhaprasanna Manogharan and {Van Duin}, Adri",
year = "2019",
month = "1",
day = "1",
doi = "10.1039/c9cp03585k",
language = "English (US)",
volume = "21",
pages = "21517--21529",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "38",

}

A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing. / Gao, Yawei; Kyung Shin, Yun; Martinez, Daniel; Manogharan, Guhaprasanna; Van Duin, Adri.

In: Physical Chemistry Chemical Physics, Vol. 21, No. 38, 01.01.2019, p. 21517-21529.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing

AU - Gao, Yawei

AU - Kyung Shin, Yun

AU - Martinez, Daniel

AU - Manogharan, Guhaprasanna

AU - Van Duin, Adri

PY - 2019/1/1

Y1 - 2019/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85072848455&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85072848455&partnerID=8YFLogxK

U2 - 10.1039/c9cp03585k

DO - 10.1039/c9cp03585k

M3 - Article

C2 - 31536067

AN - SCOPUS:85072848455

VL - 21

SP - 21517

EP - 21529

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 38

ER -