title: ÐÐ¾Ð¼Ð¿ÑÑÑÐµÑÐ½Ð¾Ðµ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ Ð²Ð·Ð°Ð¸Ð¼Ð¾Ð´ÐµÐ¹ÑÑÐ²Ð¸Ñ Ð³Ð»ÑÐ±Ð¾ÐºÐ¾Ð³Ð¾ ÑÐ²ÑÐµÐºÑÐ¸ÑÐµÑÐºÐ¾Ð³Ð¾ ÑÐ°ÑÑÐ²Ð¾ÑÐ¸ÑÐµÐ»Ñ Ð½Ð° Ð¾ÑÐ½Ð¾Ð²Ðµ Ñ Ð¾Ð»Ð¸Ð½ Ñ Ð»Ð¾ÑÐ¸Ð´Ð° Ð¸ Ð°ÐºÑÐ¸Ð»Ð¾Ð²Ð¾Ð¹ ÐºÐ¸ÑÐ»Ð¾ÑÑ Ñ Ð½Ð°Ð½Ð¾ÐºÑÐ¸ÑÑÐ°Ð»Ð»Ð°Ð¼Ð¸ ÑÐµÐ»Ð»ÑÐ»Ð¾Ð·Ñ
title: Ð²ÑÐ¿ÑÑÐºÐ½Ð°Ñ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð±Ð°ÐºÐ°Ð»Ð°Ð²ÑÐ°
titleType: Subtitle
title: Computer simulation of the interaction of a deep eutectic solvent based on choline chloride and acrylic acid with cellulose nanocrystals
Creators: name: ÐÑÑÑÑÐºÐ¾Ð², ÐÐ°ÐºÑÐ¸Ð¼
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: 2023
Subjects: Ð³Ð»ÑÐ±Ð¾ÐºÐ¸Ð¹ ÑÐ²ÑÐµÐºÑÐ¸ÑÐµÑÐºÐ¸Ð¹ ÑÐ°ÑÑÐ²Ð¾ÑÐ¸ÑÐµÐ»Ñ
Ð°ÐºÑÐ¸Ð»Ð¾Ð²Ð°Ñ ÐºÐ¸ÑÐ»Ð¾ÑÐ°
Ñ Ð¾Ð»Ð¸Ð½ Ñ Ð»Ð¾ÑÐ¸Ð´
Ð½Ð°Ð½Ð¾ÐºÑÐ¸ÑÑÐ°Ð»Ð»Ð¸ÑÐµÑÐºÐ°Ñ ÑÐµÐ»Ð»ÑÐ»Ð¾Ð·Ð°
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°
deep eutectic solvent
acrylic acid
choline chloride
nanocrystalline cellulose
computer simulation
molecular dynamics

description: Ð Ð°ÑÑÐ²Ð¾ÑÐ¸ÑÐµÐ»Ñ Ð½Ð° Ð¾ÑÐ½Ð¾Ð²Ðµ ÑÐ¾Ð»Ð¸Ð½ ÑÐ»Ð¾ÑÐ¸Ð´Ð° Ð¸ Ð°ÐºÑÐ¸Ð»Ð¾Ð²Ð¾Ð¹ ÐºÐ¸ÑÐ»Ð¾ÑÑ (ÐÐ) Ð¾ÑÐ½Ð¾ÑÐ¸ÑÑÑ Ðº ÐºÐ»Ð°ÑÑÑ Â«Ð·ÐµÐ»ÐµÐ½ÑÑÂ» Ð³Ð»ÑÐ±Ð¾ÐºÐ¸Ñ ÑÐ²ÑÐµÐºÑÐ¸ÑÐµÑÐºÐ¸Ñ ÑÐ°ÑÑÐ²Ð¾ÑÐ¸ÑÐµÐ»ÐµÐ¹ (ÐÐ­Ð ). ÐÑÐ¿Ð¾Ð»ÑÐ·ÑÐµÑÑÑ Ð² ÐºÐ°ÑÐµÑÑÐ²Ðµ Â«ÑÐµÑÐ½Ð¸Ð»Â» Ð´Ð»Ñ 3D Ð¿ÐµÑÐ°ÑÐ¸, ÑÐ¿Ð¾ÑÐ¾Ð±Ð½ÑÑ ÑÐ¾ÑÐ¾Ð¿Ð¾Ð»Ð¸Ð¼ÐµÑÐ¸Ð·Ð¾Ð²Ð°ÑÑÑÑ. ÐÐ¾Ð±Ð°Ð²Ð»ÐµÐ½Ð¸Ðµ Ð²Ð¾Ð´Ñ Ð¿Ð¾Ð·Ð²Ð¾Ð»ÑÐµÑ ÑÐ»ÑÑÑÐ¸ÑÑ ÑÐµÐ¾Ð»Ð¾Ð³Ð¸ÑÐµÑÐºÐ¸Ðµ ÑÐ°ÑÐ°ÐºÑÐµÑÐ¸ÑÑÐ¸ÐºÐ¸ ÑÐµÑÐ½Ð¸Ð», Ð° Ð²Ð²ÐµÐ´ÐµÐ½Ð¸Ðµ Ð½Ð°Ð½Ð¾ÐºÑÐ¸ÑÑÐ°Ð»Ð»Ð¾Ð² ÑÐµÐ»Ð»ÑÐ»Ð¾Ð·Ñ â Ð¼ÐµÑÐ°Ð½Ð¸ÑÐµÑÐºÐ¸Ðµ ÑÐ°ÑÐ°ÐºÑÐµÑÐ¸ÑÑÐ¸ÐºÐ¸ Ð¿Ð¾Ð»ÑÑÐ°ÐµÐ¼Ð¾Ð³Ð¾ Ð¾Ð±ÑÐµÐºÑÐ°. Ð¦ÐµÐ»ÑÑ ÑÐ°Ð±Ð¾ÑÑ ÑÐ²Ð»ÑÐµÑÑÑ Ð¾Ð¿ÑÐµÐ´ÐµÐ»ÐµÐ½Ð¸Ðµ ÑÑÑÑÐºÑÑÑÐ½ÑÑ ÑÐ°ÑÐ°ÐºÑÐµÑÐ¸ÑÑÐ¸Ðº ÑÐ¸ÑÑÐµÐ¼Ñ ÐÐ­Ð /ÑÐµÐ»Ð»ÑÐ»Ð¾Ð·Ð°/Ð²Ð¾Ð´Ð° Ð¸ Ð²ÑÑÐ²Ð»ÐµÐ½Ð¸Ðµ Ð·Ð°Ð²Ð¸ÑÐ¸Ð¼Ð¾ÑÑÐ¸ ÑÑÐµÐ¿ÐµÐ½Ð¸ Ð°Ð´ÑÐ¾ÑÐ±ÑÐ¸Ð¸ ÐºÐ¾Ð¼Ð¿Ð¾Ð½ÐµÐ½ÑÐ¾Ð² ÐÐ­Ð  Ð½Ð° Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ Ð½Ð°Ð½Ð¾ÐºÑÐ¸ÑÑÐ°Ð»Ð»Ð¸ÑÐµÑÐºÐ¾Ð¹ ÑÐµÐ»Ð»ÑÐ»Ð¾Ð·Ñ Ð¾Ñ ÐºÐ¾Ð»Ð¸ÑÐµÑÑÐ²Ð° Ð´Ð¾Ð±Ð°Ð²Ð»ÐµÐ½Ð½Ð¾Ð¹ Ð²Ð¾Ð´Ñ Ð² ÑÐ¸ÑÑÐµÐ¼Ðµ. ÐÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ð° Ð¿ÑÐ¸ÐºÐ»Ð°Ð´Ð½Ð°Ñ Ð¿ÑÐ¾Ð³ÑÐ°Ð¼Ð¼Ð° GROMACS Ð´Ð»Ñ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ñ Ð¼ÐµÑÐ¾Ð´Ð¾Ð¼ Ð¿Ð¾Ð»Ð½Ð¾Ð°ÑÐ¾Ð¼Ð½Ð¾Ð¹ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸ Ñ Ð¿ÑÐ¸Ð¼ÐµÐ½ÐµÐ½Ð¸ÐµÐ¼ ÑÐ¸Ð»Ð¾Ð²Ð¾Ð³Ð¾ Ð¿Ð¾Ð»Ñ GAFF Ð¿ÑÐ¸ Ð¿Ð¾ÑÑÐ¾ÑÐ½Ð½ÑÑ ÑÐµÐ¼Ð¿ÐµÑÐ°ÑÑÑÐµ Ð¸ Ð´Ð°Ð²Ð»ÐµÐ½Ð¸Ð¸, Ð¿Ð¾Ð´Ð´ÐµÑÐ¶Ð¸Ð²Ð°ÐµÐ¼ÑÑ Ñ Ð¿Ð¾Ð¼Ð¾ÑÑÑ ÑÐµÑÐ¼Ð¾ÑÑÐ°ÑÐ¾Ð² ÐÐµÑÐµÐ½Ð´ÑÐµÐ½Ð° Ð¸ ÐÐ¾Ð·Ðµ-ÐÑÐ²ÐµÑÐ° Ð¸ Ð±Ð°ÑÐ¾ÑÑÐ°ÑÐ¾Ð² ÐÐµÑÐµÐ½Ð´ÑÐµÐ½Ð° Ð¸ ÐÐ°ÑÐ¸Ð½ÐµÐ»Ð»Ð¾-Ð Ð°Ð¼Ð°Ð½Ð°. ÐÐ¾Ð»ÑÑÐµÐ½Ñ ÑÐ°Ð²Ð½Ð¾Ð²ÐµÑÐ½ÑÐµ ÑÑÑÑÐºÑÑÑÑ 5 ÑÐ¸ÑÑÐµÐ¼ ÐÐ­Ð /Ð½Ð°Ð½Ð¾ÑÐµÐ»Ð»ÑÐ»Ð¾Ð·Ð°/Ð²Ð¾Ð´Ð° Ñ ÑÐ¾Ð´ÐµÑÐ¶Ð°Ð½Ð¸ÐµÐ¼ Ð²Ð¾Ð´Ñ 0, 5, 10, 20 Ð¸ 30 %. Ð£ÑÑÐ°Ð½Ð¾Ð²Ð»ÐµÐ½Ð¾, ÑÑÐ¾ Ð¾ÑÐ½Ð¾Ð²Ð½ÑÐ¼Ð¸ ÐºÐ¾Ð¼Ð¿Ð¾Ð½ÐµÐ½ÑÐ°Ð¼Ð¸ ÐÐ­Ð , Ð°Ð´ÑÐ¾ÑÐ±Ð¸ÑÑÑÑÐ¸Ð¼Ð¸ÑÑ Ð½Ð° Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ ÑÐµÐ»Ð»ÑÐ»Ð¾Ð·Ñ, ÑÐ²Ð»ÑÑÑÑÑ ÐÐ (Ð² Ð½Ð°Ð¸Ð±Ð¾Ð»ÑÑÐµÐ¹ ÑÑÐµÐ¿ÐµÐ½Ð¸) Ð¸ Ð¸Ð¾Ð½Ñ ÑÐ»Ð¾ÑÐ°. ÐÐ¾Ð»Ð¸ÑÐµÑÑÐ²Ð¾ Ð°Ð´ÑÐ¾ÑÐ±Ð¸ÑÐ¾Ð²Ð°Ð½Ð½Ð¾Ð¹ ÐÐ Ð¼Ð¾Ð½Ð¾ÑÐ¾Ð½Ð½Ð¾ ÑÐ¼ÐµÐ½ÑÑÐ°ÐµÑÑÑ Ñ Ð´Ð¾Ð±Ð°Ð²Ð»ÐµÐ½Ð¸ÐµÐ¼ Ð²Ð¾Ð´Ñ (Ð² ~ 3 ÑÐ°Ð·Ð° Ð¿ÑÐ¸ 30 %). ÐÐ°Ð¿ÑÐ¾ÑÐ¸Ð², ÐºÐ¾Ð»Ð¸ÑÐµÑÑÐ²Ð¾ Ð°Ð´ÑÐ¾ÑÐ±Ð¸ÑÐ¾Ð²Ð°Ð½Ð½Ð¾Ð³Ð¾ ÑÐ»Ð¾ÑÐ° Ð¿ÑÐ°ÐºÑÐ¸ÑÐµÑÐºÐ¸ Ð½Ðµ Ð¼ÐµÐ½ÑÐµÑÑÑ.
description: The solvent based on choline chloride and acrylic acid (AA) belongs to the class of "green" deep eutectic solvents (DES). It is used as an "ink" for 3D printing capable of photo-polymerization. The addition of water improves the rheological characteristics of the ink, and the introduction of nanocrystals of cellulose improves the mechanical characteristics of the resulting object. The aim of this work is to determine the structural characteristics of the DES/cellulose/water system and to reveal the dependence of the degree of adsorption of DES components on the surface of nano-crystalline cellulose on the amount of added water in the system. The GROMACS software was used for full-atom molecular dynamics simulation using the GAFF force field at constant temperature and pressure, maintained using Berendsen and Nose-Hoover thermostats and Berendsen and Parrinello-Rahman barostats. Equilibrium structures of the five DES/nanocellulose systems with 0, 5, 10, 20 and 30 % water content were obtained. It was found that the main components of DES adsorbed on the surface of cellulose are AA and chlorine ions. The amount of the adsorbed AA monotonically decreases with the addition of water. In contrast, the amount of the adsorbed Cl- does not change.