PMID- 38276712
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20240129
IS  - 2073-4360 (Electronic)
IS  - 2073-4360 (Linking)
VI  - 16
IP  - 2
DP  - 2024 Jan 22
TI  - Preparation and Characterization of High-Density Polyethylene with Alternating 
      Lamellar Stems Using Molecular Dynamics Simulations.
LID - 10.3390/polym16020304 [doi]
LID - 304
AB  - Mechanical recycling is the most efficient way to reduce plastic pollution due to 
      its ability to maintain the intrinsic properties of plastics as well as provide 
      economic benefits involved in other types of recycling. On the other hand, 
      molecular dynamics (MD) simulations provide key insights into structural 
      deformation, lamellar crystalline axis (c-axis) orientations, and reorganization, 
      which are essential for understanding plastic behavior during structural 
      deformations. To simulate the influence of structural deformations in 
      high-density polyethylene (HDPE) during mechanical recycling while paying 
      attention to obtaining an alternate lamellar orientation, the authors examine a 
      specific way of preparing stacked lamella-oriented HDPE united atom (UA) models, 
      starting from a single 1000 UA (C(1000)) chain of crystalline conformations and 
      then packing such chain conformations into 2-chain, 10-chain, 15-chain, and 
      20-chain semi-crystalline models. The 2-chain, 10-chain, and 15-chain models 
      yielded HDPE microstructures with the desired alternating lamellar orientations 
      and entangled amorphous segments. On the other hand, the 20-chain model displayed 
      multi-nucleus crystal growth instead of the lamellar-stack orientation. 
      Structural characterization using a one-dimensional density profile and local 
      order parameter P(2)(r) analyses demonstrated lamellar-stack orientation 
      formation. All semi-crystalline models displayed the total density (rho) and degree 
      of crystallinity (chi) range of 0.90-0.94 g/cm(-3) and >/=42-45%, respectively. A 
      notable stress yield (sigma_yield)  approximately  100-120 MPa and a superior elongation at break 
      (epsilon_break) ~250% was observed under uniaxial strain deformation along the 
      lamellar-stack orientation. Similarly, during the MD simulations, the 
      microstructure phase change represented the average number of entanglements per 
      chain (<Z>). From the present study, it can be recommended that the 10-chain 
      alternate lamellar-stack orientation model is the most reliable miniature model 
      for HDPE that can mimic industrially relevant plastic behavior in various 
      conditions.
FAU - Hussain, Mohammed Althaf
AU  - Hussain MA
AUID- ORCID: 0000-0002-3816-6116
AD  - Central Research Institute, Fukuoka University, Fukuoka 814-0180, Japan.
FAU - Yamamoto, Takashi
AU  - Yamamoto T
AUID- ORCID: 0000-0002-0318-0823
AD  - Graduate School of Science and Engineering, Yamaguchi University, Yamaguchi 
      753-8512, Japan.
FAU - Adil, Syed Farooq
AU  - Adil SF
AUID- ORCID: 0000-0002-2768-1235
AD  - Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, 
      Riyadh 11451, Saudi Arabia.
FAU - Yao, Shigeru
AU  - Yao S
AUID- ORCID: 0000-0003-1276-1109
AD  - Central Research Institute, Fukuoka University, Fukuoka 814-0180, Japan.
LA  - eng
PT  - Journal Article
DEP - 20240122
PL  - Switzerland
TA  - Polymers (Basel)
JT  - Polymers
JID - 101545357
PMC - PMC10819154
OTO - NOTNLM
OT  - HDPE model
OT  - MD simulations
OT  - crystallinity
OT  - entanglements
OT  - mechanical property
OT  - plastic properties
OT  - plastic recycling
COIS- The authors declare no conflicts of interest.
EDAT- 2024/01/26 12:44
MHDA- 2024/01/26 12:45
PMCR- 2024/01/22
CRDT- 2024/01/26 09:29
PHST- 2024/01/01 00:00 [received]
PHST- 2024/01/18 00:00 [revised]
PHST- 2024/01/19 00:00 [accepted]
PHST- 2024/01/26 12:45 [medline]
PHST- 2024/01/26 12:44 [pubmed]
PHST- 2024/01/26 09:29 [entrez]
PHST- 2024/01/22 00:00 [pmc-release]
AID - polym16020304 [pii]
AID - polymers-16-00304 [pii]
AID - 10.3390/polym16020304 [doi]
PST - epublish
SO  - Polymers (Basel). 2024 Jan 22;16(2):304. doi: 10.3390/polym16020304.