title: ÐÐ¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ ÑÑÑÑÐºÑÑÑÑ Ð¿ÑÐ¸Ð²Ð¸ÑÑÑ ÑÐµÐ¿ÐµÐ¹ Ð¾Ð»Ð¸Ð³Ð¾Ð»Ð°ÐºÑÐ¸Ð´Ð¾Ð² Ñ ÑÐ°Ð·Ð²ÐµÑÐ²Ð»ÐµÐ½Ð½Ð¾Ð¹ Ð°ÑÑ Ð¸ÑÐµÐºÑÑÑÐ¾Ð¹
title: Ð²ÑÐ¿ÑÑÐºÐ½Ð°Ñ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð¼Ð°Ð³Ð¸ÑÑÑÐ°
titleType: Subtitle
title: Simulation of the structure of grafted oligolactide chains with branched architecture
Creators: name: ÐÐµÐ»ÑÐ½Ð¸ÐºÐ¾Ð²Ð°, Ð¡Ð¾ÑÑÑ
Publisher: name: Ð¡Ð°Ð½ÐºÑ-ÐÐµÑÐµÑÐ±ÑÑÐ³ÑÐºÐ¸Ð¹ Ð¿Ð¾Ð»Ð¸ÑÐµÑÐ½Ð¸ÑÐµÑÐºÐ¸Ð¹ ÑÐ½Ð¸Ð²ÐµÑÑÐ¸ÑÐµÑ ÐÐµÑÑÐ° ÐÐµÐ»Ð¸ÐºÐ¾Ð³Ð¾
Year: 2020
Subjects: Ð¿Ð¾Ð»Ð¸Ð¼ÐµÑÐ½ÑÐµ Ð¼Ð°ÑÐµÑÐ¸Ð°Ð»Ñ
Ð¿Ð¾Ð»Ð¸Ð»Ð°ÐºÑÐ¸Ð´
ÐºÐ¾Ð¼Ð¿Ð¾Ð·Ð¸ÑÑ
Ð½Ð°Ð½Ð¾ÑÐ°ÑÑÐ¸ÑÑ ÑÐµÐ»Ð»ÑÐ»Ð¾Ð·Ñ
Ð¾Ð»Ð¸Ð³Ð¾Ð»Ð°ÐºÑÐ¸Ð´Ñ
ÐºÐ¾Ð¼Ð¿ÑÑÑÐµÑÐ½Ð¾Ðµ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ
Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð°Ñ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ°
polymer materials
polylactide
composites
cellulose nanocrystals
oligolactides
computer simulation
molecular dynamics

description: ÐÐ°ÑÑÐ¾ÑÑÐ°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð¿Ð¾ÑÐ²ÑÑÐµÐ½Ð° Ð¸Ð·ÑÑÐµÐ½Ð¸Ñ ÑÑÑÑÐºÑÑÑÑ Ð¿ÑÐ¸Ð²Ð¸ÑÑÑ ÑÐ°Ð·Ð²ÐµÑÐ²Ð»ÐµÐ½Ð½ÑÑ ÑÐµÐ¿ÐµÐ¹ Ð¾Ð»Ð¸Ð³Ð¾Ð»Ð°ÐºÑÐ¸Ð´Ð¾Ð² (ÐÐÐ), Ð¸ÑÐ¿Ð¾Ð»ÑÐ·ÑÐµÐ¼ÑÑ Ð´Ð»Ñ Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ½Ð¾Ð¹ Ð¼Ð¾Ð´Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¸ Ð½Ð°Ð½Ð¾ÑÐ°ÑÑÐ¸Ñ ÑÐµÐ»Ð»ÑÐ»Ð¾Ð·Ñ (ÐÐ§Ð¦) Ð² ÐºÐ¾Ð¼Ð¿Ð¾Ð·Ð¸ÑÐ°Ñ Ð½Ð° Ð¾ÑÐ½Ð¾Ð²Ðµ Ð¿Ð¾Ð»Ð¸Ð»Ð°ÐºÑÐ¸Ð´Ð° (ÐÐÐ). ÐÐÐ ÑÐ²Ð»ÑÐµÑÑÑ Ð¾Ð´Ð½Ð¸Ð¼ Ð¸Ð· Ð½Ð°Ð¸Ð±Ð¾Ð»ÐµÐµ Ð¼Ð½Ð¾Ð³Ð¾Ð¾Ð±ÐµÑÐ°ÑÑÐ¸Ñ Ð¿Ð¾Ð»Ð¸Ð¼ÐµÑÐ¾Ð² Ñ ÑÐ¾ÑÐºÐ¸ Ð·ÑÐµÐ½Ð¸Ñ Ð¿ÑÐ¸Ð¼ÐµÐ½ÐµÐ½Ð¸Ñ Ð² ÑÐ°Ð·Ð»Ð¸ÑÐ½ÑÑ Ð¾Ð±Ð»Ð°ÑÑÑÑ Ð¼ÐµÐ´Ð¸ÑÐ¸Ð½Ñ, Ð° ÑÐ°ÐºÐ¶Ðµ Ð¿ÑÐ¸ ÑÐ¾Ð·Ð´Ð°Ð½Ð¸Ð¸ ÑÐºÐ¾Ð»Ð¾Ð³Ð¸ÑÐµÑÐºÐ¸ Ð±ÐµÐ·Ð¾Ð¿Ð°ÑÐ½ÑÑ ÑÐ¿Ð°ÐºÐ¾Ð²Ð¾ÑÐ½ÑÑ Ð¸Ð·Ð´ÐµÐ»Ð¸Ð¹. Ð ÑÐµÐ»ÑÑ Ð¸Ð·Ð¼ÐµÐ½ÐµÐ½Ð¸Ñ ÑÐ²Ð¾Ð¹ÑÑÐ² Ð¼Ð°ÑÐµÑÐ¸Ð°Ð»Ð¾Ð² Ð½Ð° Ð¾ÑÐ½Ð¾Ð²Ðµ ÐÐÐ, Ð²Ð°Ð¶Ð½ÑÑ Ñ ÑÐ¾ÑÐºÐ¸ Ð·ÑÐµÐ½Ð¸Ñ ÑÐºÑÐ¿Ð»ÑÐ°ÑÐ°ÑÐ¸Ð¸, ÑÐ¾Ð·Ð´Ð°ÑÑ ÐºÐ¾Ð¼Ð¿Ð¾Ð·Ð¸ÑÑ Ð½Ð° ÐµÐ³Ð¾ Ð¾ÑÐ½Ð¾Ð²Ðµ Ð¿ÑÑÐµÐ¼ Ð´Ð¾Ð±Ð°Ð²Ð»ÐµÐ½Ð¸Ñ ÐÐ§Ð¦. Ð Ð¿ÑÐµÐ´ÑÐ´ÑÑÐ¸Ñ ÑÐ°Ð±Ð¾ÑÐ°Ñ Ð² ÑÐµÐ»ÑÑ Ð¿ÑÐµÐ¾Ð´Ð¾Ð»ÐµÐ½Ð¸Ñ Ð°Ð³ÑÐµÐ³Ð°ÑÐ¸Ð¸ ÐÐ§Ð¦ Ð² ÑÐ°ÐºÐ¸Ñ ÐºÐ¾Ð¼Ð¿Ð¾Ð·Ð¸ÑÐ°Ñ Ð¿ÑÐ¾Ð²Ð¾Ð´Ð¸Ð»Ð°ÑÑ Ð¼Ð¾Ð´Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ñ Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ Ð½Ð°Ð¿Ð¾Ð»Ð½Ð¸ÑÐµÐ»Ñ Ñ Ð¿Ð¾Ð¼Ð¾ÑÑÑ ÐºÐ¾Ð²Ð°Ð»ÐµÐ½ÑÐ½Ð¾Ð¹ Ð¿ÑÐ¸Ð²Ð¸Ð²ÐºÐ¸ Ð»Ð¸Ð½ÐµÐ¹Ð½ÑÑ ÑÐµÐ¿ÐµÐ¹ ÐÐÐ. ÐÑÐ¸Ð¼ÐµÐ½ÐµÐ½Ð¸Ðµ ÑÐµÐ¿ÐµÐ¹ ÐÐÐ ÑÐ°Ð·Ð²ÐµÑÐ²Ð»ÐµÐ½Ð½Ð¾Ð¹ Ð°ÑÑÐ¸ÑÐµÐºÑÑÑÑ Ð¼Ð¾Ð¶ÐµÑ ÑÐ°ÑÑÐ¼Ð°ÑÑÐ¸Ð²Ð°ÑÑÑÑ Ð² ÐºÐ°ÑÐµÑÑÐ²Ðµ Ð°Ð»ÑÑÐµÑÐ½Ð°ÑÐ¸Ð²Ñ Ð»Ð¸Ð½ÐµÐ¹Ð½ÑÐ¼ ÑÐµÐ¿ÑÐ¼, Ð¿Ð¾ÑÑÐ¾Ð¼Ñ Ð¸Ð·ÑÑÐµÐ½Ð¸Ðµ ÑÐ°ÐºÐ¸Ñ Ð¿ÑÐ¸Ð²Ð¸Ð²Ð¾Ðº Ð¿ÑÐµÐ´ÑÑÐ°Ð²Ð»ÑÐµÑ Ð·Ð½Ð°ÑÐ¸ÑÐµÐ»ÑÐ½ÑÐ¹ Ð¸Ð½ÑÐµÑÐµÑ. Ð Ð½Ð°ÑÑÐ¾ÑÑÐµÐ¹ ÑÐ°Ð±Ð¾ÑÐµ Ð±ÑÐ»Ð¾ Ð¿ÑÐ¾Ð²ÐµÐ´ÐµÐ½Ð¾ ÐºÐ¾Ð¼Ð¿ÑÑÑÐµÑÐ½Ð¾Ðµ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ Ð¸ÑÑÐ»ÐµÐ´ÑÐµÐ¼ÑÑ ÐºÐ¾Ð¼Ð¿Ð¾Ð·Ð¸ÑÐ¾Ð² Ð½Ð° Ð¾ÑÐ½Ð¾Ð²Ðµ ÐÐÐ Ð¼ÐµÑÐ¾Ð´Ð¾Ð¼ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸ Ñ Ð¿ÑÐ¸Ð¼ÐµÐ½ÐµÐ½Ð¸ÐµÐ¼ Ð¿Ð¾Ð»Ð½Ð¾Ð°ÑÐ¾Ð¼Ð½ÑÑ Ð¼Ð¾Ð´ÐµÐ»ÐµÐ¹. ÐÑÐ»Ð¾ ÑÑÑÐ°Ð½Ð¾Ð²Ð»ÐµÐ½Ð¾, ÑÑÐ¾ Ð½Ð°Ð»Ð¸ÑÐ¸Ðµ Ð´Ð¸Ð¿Ð¾Ð»Ñ-Ð´Ð¸Ð¿Ð¾Ð»ÑÐ½ÑÑ Ð²Ð·Ð°Ð¸Ð¼Ð¾Ð´ÐµÐ¹ÑÑÐ²Ð¸Ð¹ Ð·Ð½Ð°ÑÐ¸ÑÐµÐ»ÑÐ½Ð¾ Ð²Ð»Ð¸ÑÐµÑ Ð½Ð° ÑÑÑÑÐºÑÑÑÑ Ð¿ÑÐ¸Ð²Ð¸ÑÐ¾Ð³Ð¾ ÑÐ»Ð¾Ñ ÑÐ°Ð·Ð²ÐµÑÐ²Ð»ÐµÐ½Ð½ÑÑ ÑÐµÐ¿ÐµÐ¹ ÐÐÐ Ð¸ Ð¿ÑÐ¸Ð²Ð¾Ð´Ð¸Ñ Ðº Â«Ð·Ð°Ð²Ð¾ÑÐ¾ÑÐ°Ð¼Â» Ð±Ð¾Ð»ÑÑÐ¾Ð¹ ÑÐ°ÑÑÐ¸ ÑÐ²Ð¾Ð±Ð¾Ð´Ð½ÑÑ ÐºÐ¾Ð½ÑÐ¾Ð² Ð¿ÑÐ¸Ð²Ð¸Ð²Ð¾Ðº Ðº Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ ÐÐ§Ð¦. ÐÑÐ¾Ð¼Ðµ ÑÐ¾Ð³Ð¾, Ð² ÑÐ°Ð±Ð¾ÑÐµ Ð¿Ð¾ÐºÐ°Ð·Ð°Ð½Ð¾, ÑÑÐ¾ Ð¿ÑÐ¸Ð²Ð¸ÑÑÐµ Ð»Ð¸Ð½ÐµÐ¹Ð½ÑÐµ ÑÐµÐ¿Ð¸ Ð¾Ð»Ð¸Ð³Ð¾Ð»Ð°ÐºÑÐ¸Ð´Ð¾Ð² Ð½Ðµ ÑÑÑÑÐ¿Ð°ÑÑ Ð¿ÑÐ¸Ð²Ð¸Ð²ÐºÐ°Ð¼ Ñ ÑÐ°Ð·Ð²ÐµÑÐ²Ð»ÐµÐ½Ð½Ð¾Ð¹ Ð°ÑÑÐ¸ÑÐµÐºÑÑÑÐ¾Ð¹ Ñ ÑÐ¾ÑÐºÐ¸ Ð·ÑÐµÐ½Ð¸Ñ ÑÑÑÐµÐºÑÐ¸Ð²Ð½Ð¾ÑÑÐ¸ Ð¸Ñ Ð¿ÑÐ¸Ð¼ÐµÐ½ÐµÐ½Ð¸Ñ Ð¿ÑÐ¸ Ð¿Ð¾ÐºÑÑÑÐ¸Ð¸ ÐÐ§Ð¦ Ð² ÐºÐ¾Ð¼Ð¿Ð¾Ð·Ð¸ÑÐ°Ñ Ð½Ð° Ð¾ÑÐ½Ð¾Ð²Ðµ ÐÐÐ.
description: The present work is devoted to the study of the structure of branched oligolactides (OLA) which are used to modify the surface of cellulose nanoparticles (CNPs) in polylactide (PLA)-based composites. PLA is one of the most promising polymers in terms of its application in different fields of medicine as well as in the production of environmentally friendly packaging. In order to change the performance of PLA-based materials, the composites are created by adding the CNPs to PLA. In the previous studies, the modification of the nanofiller surface by covalent grafting of linear OLA chains was used to prevent CNPs aggregation. The branched oligolactides can be considered as an alternative to the linear ones, therefore the study of the grafted branched OLA chains is of great interest. In present work, the fully atomistic molecular dynamics modeling of the studied PLA-based composites was carried out. It was established that the presence of dipole-dipole interactions significantly influences the structure of the grafted layer of the branched OLA chains and causes the bending of the main fraction of grafts free ends toward the CNP surface. Moreover, it was shown that the grafted linear OLA chains are not inferior to the OLA chains with branched architecture in terms of the efficiency of CNP surface covering in PLA-based composites.