山形大学グリーンマテリアル成形加工研究センター＆YU-COE(S)ソフトマテリアル創製研究拠点

第６３回合同セミナーのお知らせ
本講演会は、対面およびビデオ会議ツール「Zoom」を使ったハイブリッド形式で行います

タイトル：

Field Theories and Molecular Representation:
Efficient Models for Large Scale Parallel MD Simulations
講演者 ：Università degli Studi di Napoli Federico II (ITALY)
Prof. Giuseppe Milano

要 旨 ：Before the scientific presentation, I will show an outline of my new affiliation including
a description of teaching programs in Materials Engineering, Biomaterials Engineering,
Chemical Engineering and the PhD program. In recent years, the success of modellingin understanding the fundamentals of complex molecular phenomena has triggered astrong desire to go beyond the limitations of the information that can be extracted fromclassical Molecular Dynamics, especially the limitations that cannot be resolved byadvances in computational efficiency. To this aim, effective molecular representations
have been developed and used for diverse molecular systems in a variety of coarsegrained (CG) and multi-scale (MS) techniques. (For a recent review and perspective,see [1]) In the last decade, hybrid particle-continuum approaches such (hPF-MD),[2,3]which link discrete (particle-based) and continuum (field-based) descriptions in a single
simulation volume, have been increasingly applied and validated for different systems.
The hPF-MD model has been demonstrated to be effective to investigate homopolymers
and block copolymers at both CG[4] and atomistic resolutions [5] also in the presenceof solid nanoparticles [6-9]. Many other systems (especially biomolecules) and problems
can be solved by using this efficient simulation technique implemented in the massively
parallel software OCCAM in a new optimized version [10].
Ref［1］―［10］については次ページ参照

日 時 ：202２年 ６月７ 日 (火)場 所：GMAP ４－４０６

13 時 00 分～１4 時 30 分

参加をご希望の方は、事前にメールでご連絡をお願い致します。
伊藤・石神研究室秘書 渡辺（wkazumi@yz.yamagata-u.ac.jp）
後日、講演会参加のオンライン配信 Zoom 会議のリンク先（ミーティング ID、パスコード）をご連絡致します。
講演は対面およびオンライン配信で行います。

世話人 ：有機材料システム

伊藤浩志 （内線 3081）

Yamagata University
Research Center for GREEN Materials and Advanced Processing&YU-COE(S) Soft Materials Research Centre

Announcement of the 63rd Joint Seminar
This seminar will be held in a hybrid format using face-to-face and videoconferencing tool "Zoom".

Date:

7 June 2022 (Tuesday) 13:00-14:30

Place:

GMAP 4-406

Title：

Field Theories and Molecular Representation: Efficient
Models for Large Scale Parallel MD Simulations

Presenter： Prof. Giuseppe Milano,
Università degli Studi di Napoli Federico II (ITALY)
Abstract：
Before the scientific presentation, I will show an outline of my new affiliation
including a description of teaching programs in Materials Engineering,
Biomaterials Engineering, Chemical Engineering and the PhD program. In recentyears, the success of modelling in understanding the fundamentals of complex
molecular phenomena has triggered a strong desire to go beyond the limitationsof the information that can be extracted from classical Molecular Dynamics,
especially the limitations that cannot be resolved by advances in computationalefficiency. To this aim, effective molecular representations have been developed
and used for diverse molecular systems in a variety of coarse-grained (CG) andmulti-scale (MS) techniques. (For a recent review and perspective, see [1]) In
the last decade, hybrid particle-continuum approaches such (hPF-MD),[2,3]which link discrete (particle-based) and continuum (field-based) descriptions ina single simulation volume, have been increasingly applied and validated for
different systems. The hPF-MD model has been demonstrated to be effective toinvestigate homopolymers and block copolymers at both CG[4] and atomistic
resolutions [5] also in the presence of solid nanoparticles [6-9]. Many othersystems (especially biomolecules) and problems can be solved by using thisefficient simulation technique implemented in the massively parallel software
OCCAM in a new optimized version [10].
See next page for Refs [1]-[10].

If you wish to attend, please contact us in advance by e-mail. Ito & Ishigami
Laboratory Secretary, Ms. R. Yamaguchi (y-reiko@yz.yamagata-u.ac.jp)
We will later contact you with the link (meeting ID and passcode) for the online
Zoom meeting for participation in the lecture. Lectures will be delivered inperson and via online distribution.

Coordinator: Hiroshi Ito, Organic Materials Science & GMAP (ext. 3081)

References[1] Unfolding the prospects of computational (bio)materials modelling
G.J.A. Sevink, A. Liwo, P. Asinari, D. MacKernan, G. Milano, and I.
Pagonabarraga J. Chem. Phys. 2020, 153, 100901[2] Hybrid Particle-Field Molecular Dynamics Simulations for Dense
Polymer Systems G. Milano, T. Kawakatsu J. Chem. Phys. 2009, 130,214106[3] Hybrid Particle-Field Molecular Dynamics Simulations: Parallelization
and Benckmarks Y. Zhao, A. De Nicola, T. Kawakatsu, G. Milano Journalof Computational Chemistry 2012, 33, 868[4] Micellar Drug Nanocarriers and Biomembranes: How do theyInteract? A. De Nicola, S. Hezaveh, Y. Zhao, T. Kawakatsu, D. Roccatano,G. Milano Phys. Chem. Chem. Phys. 2014, 16, 5093
[5] Generation of Well Relaxed All Atom Models of Large Molecular
Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on
Particle-Field Molecular Dynamics Simulations A. De Nicola, T.
Kawakatsu, G. Milano J. Chem. Theory Comput., 2014, 10, 5651
[6] Rational Design of Nanoparticle/Monomer Interfaces: A Combined
Computational and Experimental Study of In Situ Polymerization ofSilica Based Nanocomposites A. De Nicola, R. Avolio, F. Della Monica, G.
Gentile, M. Cocca, C. Capacchione, M. E. Errico and G. Milano RSCAdvances 2015, 5, 71336[7] Self-Assembly of Carbon Nanotubes in Polymer Melts: Simulation ofStructural and Electrical Behavior by Hybrid Particle-Field MolecularDynamics Y. Zhao, M. Byshkin, Y. Cong, T. Kawakatsu, L. Guadagno, A.
De Nicola, N. Yu, G. Milano and B. Dong, Nanoscale 2016, 8, 15538[8] Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler
Interactions: Multiscale Hierarchical Structure of Carbon Black Particles
in Contact with Polyethylene S. Caputo, V. Hristov, A. De Nicola, H.
Herbst, A. Pizzirusso, G. Donati, G. Munaò, A. R. Albunia and G. Milano J.
Chem. Theory Comput. 2021, 17, 3, 1755
[9] Molecular Structure and Multi-Body Interactions in SilicaPolystyrene Nanocomposites G. Munaò, A. Pizzirusso, A. Kalogirou, A.
De Nicola, T. Kawakatsu, F. Müller-Plathe, and G. Milano Nanoscale 2018,10, 21656[10] Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer
Filler Interactions: Multiscale Hierarchical Structure of Carbon Black
Particles in Contact with Polyethylene Stefano Caputo, Velichko Hristov,Antonio De Nicola, Harald Herbst, Antonio Pizzirusso, Greta Donati,Gianmarco Munaò, Alexandra Romina Albunia and Giuseppe Milano J.
Chem. Theory Comput. 2021, 17, 3, 1755