TY - JOUR

T1 - The influence of the bounding surface on the structural ordering of short chains of oligoetherimides

AU - Dobrovskiy, A.Y.

AU - Nazarychev, V.M.

AU - Larin, S.V.

AU - Lyulin, S.V.

N1 - Export Date: 19 October 2024 CODEN: JCPSA Адрес для корреспонденции: Lyulin, S.V.; Institute of Chemistry, 7/9 Universitetskaya Nab., Russian Federation; эл. почта: s.v.lyulin@gmail.com Химические вещества/CAS: carbon, 7440-44-0

PY - 2024/9/16

Y1 - 2024/9/16

N2 - In this study, we have conducted a comparative analysis of the structural ordering of short oligoetherimide chains (dimers) near the bounding surface, depending on the structure of that surface. In order to clarify the possibility of oligoetherimide ordering along the symmetry axes of graphene, two types of bounding surfaces were considered: graphene, with a regular discrete position of interaction centers (carbon atoms), and a smooth, structureless impermeable wall. The chemical structures of the considered dimers consist of two repeating units of BPDA-P3, ODPA-P3, or aBPDA-P3 thermoplastic polyetherimides. Using all-atom molecular dynamics simulations, the process of structural ordering of the dimers near the surface of the graphene or wall was established. The ODPA-P3 and BPDA-P3 dimers form an ordered state near the graphene surface, while the aBPDA-P3 dimers do not demonstrate structural ordering. The simulation results confirmed that the ordering direction of the BPDA-P3 and ODPA-P3 dimers near the graphene surface is chosen randomly. Comparison of the oligoetherimide structure formed near the attracting wall without a symmetrical location of the interaction centers shows the similarity of the ordering of dimers near the graphene surface and the wall. As in the case of the graphene surface, the ordering of oligoetherimide molecules near the structureless wall demonstrates one direction of ordering. Therefore, we confirmed that the key factor for the onset of ordering is the presence of a confining surface, rather than the symmetrical arrangement of interaction centers in the substrate structure. © 2024 Author(s).

AB - In this study, we have conducted a comparative analysis of the structural ordering of short oligoetherimide chains (dimers) near the bounding surface, depending on the structure of that surface. In order to clarify the possibility of oligoetherimide ordering along the symmetry axes of graphene, two types of bounding surfaces were considered: graphene, with a regular discrete position of interaction centers (carbon atoms), and a smooth, structureless impermeable wall. The chemical structures of the considered dimers consist of two repeating units of BPDA-P3, ODPA-P3, or aBPDA-P3 thermoplastic polyetherimides. Using all-atom molecular dynamics simulations, the process of structural ordering of the dimers near the surface of the graphene or wall was established. The ODPA-P3 and BPDA-P3 dimers form an ordered state near the graphene surface, while the aBPDA-P3 dimers do not demonstrate structural ordering. The simulation results confirmed that the ordering direction of the BPDA-P3 and ODPA-P3 dimers near the graphene surface is chosen randomly. Comparison of the oligoetherimide structure formed near the attracting wall without a symmetrical location of the interaction centers shows the similarity of the ordering of dimers near the graphene surface and the wall. As in the case of the graphene surface, the ordering of oligoetherimide molecules near the structureless wall demonstrates one direction of ordering. Therefore, we confirmed that the key factor for the onset of ordering is the presence of a confining surface, rather than the symmetrical arrangement of interaction centers in the substrate structure. © 2024 Author(s).

KW - Bounding surfaces

KW - Carbon A

KW - Carbon atoms

KW - Comparative analyzes

KW - Dynamics simulation

KW - Graphenes

KW - Repeating unit

KW - Shorter chains

KW - Structural ordering

KW - Symmetry axes

KW - Molecular dynamics

KW - carbon

KW - dimer

KW - graphene

KW - article

KW - atom

KW - chemical structure

KW - controlled study

KW - molecular dynamics

KW - simulation

U2 - 10.1063/5.0225850

DO - 10.1063/5.0225850

M3 - статья

VL - 161

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

ER -