Towards Molecular Dynamics Modelling of Mesoscale Bulk Heterojunction Morphologies

Research output: Contribution to conferencePoster – Annual report year: 2018Research

Standard

Towards Molecular Dynamics Modelling of Mesoscale Bulk Heterojunction Morphologies. / Gertsen, Anders S.; Pearce, Drew; Guilbert, Anne A. Y.; Nelson, Jenny; Andreasen, Jens W.

2018. Poster session presented at 4th International Congress on 3D Materials Science (3DMS 2018), Helsingør, Denmark.

Research output: Contribution to conferencePoster – Annual report year: 2018Research

Harvard

Gertsen, AS, Pearce, D, Guilbert, AAY, Nelson, J & Andreasen, JW 2018, 'Towards Molecular Dynamics Modelling of Mesoscale Bulk Heterojunction Morphologies' 4th International Congress on 3D Materials Science (3DMS 2018), Helsingør, Denmark, 10/06/2018 - 13/06/2018, .

APA

Gertsen, A. S., Pearce, D., Guilbert, A. A. Y., Nelson, J., & Andreasen, J. W. (2018). Towards Molecular Dynamics Modelling of Mesoscale Bulk Heterojunction Morphologies. Poster session presented at 4th International Congress on 3D Materials Science (3DMS 2018), Helsingør, Denmark.

CBE

Gertsen AS, Pearce D, Guilbert AAY, Nelson J, Andreasen JW. 2018. Towards Molecular Dynamics Modelling of Mesoscale Bulk Heterojunction Morphologies. Poster session presented at 4th International Congress on 3D Materials Science (3DMS 2018), Helsingør, Denmark.

MLA

Vancouver

Gertsen AS, Pearce D, Guilbert AAY, Nelson J, Andreasen JW. Towards Molecular Dynamics Modelling of Mesoscale Bulk Heterojunction Morphologies. 2018. Poster session presented at 4th International Congress on 3D Materials Science (3DMS 2018), Helsingør, Denmark.

Author

Gertsen, Anders S. ; Pearce, Drew ; Guilbert, Anne A. Y. ; Nelson, Jenny ; Andreasen, Jens W. / Towards Molecular Dynamics Modelling of Mesoscale Bulk Heterojunction Morphologies. Poster session presented at 4th International Congress on 3D Materials Science (3DMS 2018), Helsingør, Denmark.1 p.

Bibtex

@conference{880e16da59dc443cbba4b97ebba7502f,
title = "Towards Molecular Dynamics Modelling of Mesoscale Bulk Heterojunction Morphologies",
abstract = "The performance of organic photovoltaics (OPVs) based on solution processed polymer:fullerene or polymer:polymer active layers is crucially dependent on the 3D morphology of the mesoscale bulk heterojunction. Here, we use Molecular Dynamics (MD) simulations of single indacenodithiophene-co-benzothiadiazole (IDTBT) polymers in solution to study their persistence lengths, since long persistence lengths are believed to be crucial for high charge mobilities and strong optical absorption. Furthermore, we present initial efforts towards simulating the dynamics of blend microstructure formation at reasonable computational costs by employing coarse-grained (CG) MD models, i.e. describing several atoms in a unified manner. Through this, we hope to aid the interpretation of experimental 3D imaging and refine the current, predominantly phenomenological, hypotheses which are based on indirect experimental probing of 3D morphology.",
author = "Gertsen, {Anders S.} and Drew Pearce and Guilbert, {Anne A. Y.} and Jenny Nelson and Andreasen, {Jens W.}",
year = "2018",
language = "English",
note = "4th International Congress on 3D Materials Science (3DMS 2018), 3DMS ; Conference date: 10-06-2018 Through 13-06-2018",
url = "http://www.tms.org/portal/MEETINGS___EVENTS/TMS_Meetings___Events/Upcoming_TMS_Meetings/3DMS2018/portal/Meetings___Events/2018/3DMS2018/default.aspx?hkey=c9d64416-dd6d-4327-9df1-f1ab8dd9c0f8",

}

RIS

TY - CONF

T1 - Towards Molecular Dynamics Modelling of Mesoscale Bulk Heterojunction Morphologies

AU - Gertsen, Anders S.

AU - Pearce, Drew

AU - Guilbert, Anne A. Y.

AU - Nelson, Jenny

AU - Andreasen, Jens W.

PY - 2018

Y1 - 2018

N2 - The performance of organic photovoltaics (OPVs) based on solution processed polymer:fullerene or polymer:polymer active layers is crucially dependent on the 3D morphology of the mesoscale bulk heterojunction. Here, we use Molecular Dynamics (MD) simulations of single indacenodithiophene-co-benzothiadiazole (IDTBT) polymers in solution to study their persistence lengths, since long persistence lengths are believed to be crucial for high charge mobilities and strong optical absorption. Furthermore, we present initial efforts towards simulating the dynamics of blend microstructure formation at reasonable computational costs by employing coarse-grained (CG) MD models, i.e. describing several atoms in a unified manner. Through this, we hope to aid the interpretation of experimental 3D imaging and refine the current, predominantly phenomenological, hypotheses which are based on indirect experimental probing of 3D morphology.

AB - The performance of organic photovoltaics (OPVs) based on solution processed polymer:fullerene or polymer:polymer active layers is crucially dependent on the 3D morphology of the mesoscale bulk heterojunction. Here, we use Molecular Dynamics (MD) simulations of single indacenodithiophene-co-benzothiadiazole (IDTBT) polymers in solution to study their persistence lengths, since long persistence lengths are believed to be crucial for high charge mobilities and strong optical absorption. Furthermore, we present initial efforts towards simulating the dynamics of blend microstructure formation at reasonable computational costs by employing coarse-grained (CG) MD models, i.e. describing several atoms in a unified manner. Through this, we hope to aid the interpretation of experimental 3D imaging and refine the current, predominantly phenomenological, hypotheses which are based on indirect experimental probing of 3D morphology.

M3 - Poster

ER -