Molecular Dynamics Simulations of Substrate Hydrophilicity and Confinement Effects in Capped Nafion Films

por Sengupta, Soumyadipta, Lyulin, Alexey V.
Publicado 2018

Molecular Modeling of Structure and Dynamics of Nafion Protonation States

por Sengupta, Soumyadipta, Lyulin, Alexey V.
Publicado 2019

Salt concentration dependence of the mechanical properties of LiPF(6)/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics stu...

por Verners, Osvalds, Lyulin, Alexey V., Simone, Angelo
Publicado 2018

Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents

por Sundaram, Vivek, Lyulin, Alexey V., Baumeier, Björn
Publicado 2020

Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene

por Sundaram, Vivek, Lyulin, Alexey V., Baumeier, Björn
Publicado 2022

Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study

por Liu, Jun, Wan, Haixiao, Zhou, Huanhuan, Feng, Yancong, Zhang, Liqun, Lyulin, Alexey V.
Publicado 2018

Structural Ordering in SWCNT-Polyimide Nanocomposites and Its Influence on Their Mechanical Properties

por Larin, Sergey V., Nazarychev, Victor M., Dobrovskiy, Alexey Yu., Lyulin, Alexey V., Lyulin, Sergey V.
Publicado 2018

Self-Assembly of Block Copolymer Chains To Promote the Dispersion of Nanoparticles in Polymer Nanocomposites

por Liu, Jun, Wang, Zixuan, Zhang, Zhiyu, Shen, Jianxiang, Chen, Yulong, Zheng, Zijian, Zhang, Liqun, Lyulin, Alexey V.
Publicado 2017

Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite

por Nazarychev, Victor M., Larin, Sergey V., Lyulin, Alexey V., Dingemans, Theo, Kenny, Jose M., Lyulin, Sergey V.
Publicado 2017

Toward Predictive Molecular Dynamics Simulations of Asphaltenes in Toluene and Heptane

por Glova, Artyom D., Larin, Sergey V., Nazarychev, Victor M., Kenny, Josè M., Lyulin, Alexey V., Lyulin, Sergey V.
Publicado 2019

Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials

por Nazarychev, Victor M., Glova, Artyom D., Larin, Sergey V., Lyulin, Alexey V., Lyulin, Sergey V., Gurtovenko, Andrey A.
Publicado 2022

Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics

por Rahbari, Ahmadreza, Hartkamp, Remco, Moultos, Othonas A., Bos, Albert, van den Broeke, Leo J. P., Ramdin, Mahinder, Dubbeldam, David, Lyulin, Alexey V., Vlugt, Thijs J. H.
Publicado 2022