Molecular dynamics simulation study of solvent effects on conformation and dynamics of polyethylene oxide and polypropylene oxide chains in water and in common organic solvents

氯仿 氢键 甲醇 庚烷 溶剂 分子动力学 化学 聚合物 高分子化学 材料科学 分子 有机化学 计算化学
作者
Samira Hezaveh,Susruta Samanta,Giuseppe Milano,Danilo Roccatano
出处
期刊:Journal of Chemical Physics [American Institute of Physics]
卷期号:136 (12) 被引量:70
标识
DOI:10.1063/1.3694736
摘要

In this paper, the conformation and dynamics properties of polyethylene oxide (PEO) and polypropylene oxide (PPO) polymer chains at 298 K have been studied in the melt and at infinite dilution condition in water, methanol, chloroform, carbon tetrachloride, and n-heptane using molecular dynamics simulations. The calculated density of PEO melt with chain lengths of n = 2, 3, 4, 5 and, for PPO, n = 7 are in good agreement with the available experimental data. The conformational properties of PEO and PPO show an increasing gauche preference for the O–C–C–O dihedral in the following order water>methanol>chloroform>carbon tetrachloride = n-heptane. On the contrary, the preference for trans conformation has a maximum in carbon tetrachloride and n-heptane followed in the order by chloroform, methanol, and water. The PEO conformational preferences are in qualitative agreement with results of NMR studies. PEO chains formed different types of hydrogen bonds with polar solvent molecules. In particular, the occurrence of bifurcated hydrogen bonding in chloroform was also observed. Radii of gyration of PEO chains of length larger than n = 9 monomers showed a good agreement with light scattering data in water and in methanol. For the shorter chains the observed deviations are probably due to the enhanced hydrophobic effects caused by the terminal methyl groups. For PEO the fitting of end-to-end distance distributions with the semi-flexible chain model at 298 K provided persistence lengths of 0.375 and 0.387 nm in water and methanol, respectively. Finally, the radius of gyration of Pluronic P85 turned out to be 2.25 ± 0.4 nm at 293 K in water in agreement with experimental data.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
1秒前
2秒前
2秒前
aaa发布了新的文献求助10
2秒前
百思发布了新的文献求助10
3秒前
Akim应助荣一采纳,获得10
4秒前
4秒前
龙龙ff11_完成签到,获得积分10
4秒前
kxm发布了新的文献求助10
5秒前
6秒前
香蕉觅云应助sqx0720采纳,获得10
6秒前
72发布了新的文献求助10
6秒前
摆渡发布了新的文献求助30
6秒前
6秒前
www完成签到,获得积分10
7秒前
7秒前
8秒前
anna完成签到,获得积分10
8秒前
huanglu发布了新的文献求助10
8秒前
9秒前
10秒前
10秒前
10秒前
qitian1314发布了新的文献求助10
10秒前
10秒前
Tycoon发布了新的文献求助10
11秒前
cy完成签到,获得积分10
11秒前
11秒前
蜡笔小新完成签到,获得积分10
12秒前
123完成签到,获得积分10
13秒前
六水居士发布了新的文献求助10
13秒前
完美世界应助aaa采纳,获得10
14秒前
科研通AI5应助cang采纳,获得10
14秒前
jdwxiang123发布了新的文献求助10
15秒前
无花果应助稻子采纳,获得10
15秒前
荣一发布了新的文献求助10
15秒前
蜡笔小新发布了新的文献求助10
15秒前
mymEN发布了新的文献求助10
16秒前
17秒前
soso1010发布了新的文献求助10
17秒前
高分求助中
Continuum Thermodynamics and Material Modelling 3000
Production Logging: Theoretical and Interpretive Elements 2700
Mechanistic Modeling of Gas-Liquid Two-Phase Flow in Pipes 2500
Host Response to Biomaterials 2000
Comprehensive Computational Chemistry 1000
Kelsen’s Legacy: Legal Normativity, International Law and Democracy 1000
Conference Record, IAS Annual Meeting 1977 610
热门求助领域 (近24小时)
化学 材料科学 生物 医学 工程类 有机化学 生物化学 物理 纳米技术 计算机科学 内科学 化学工程 复合材料 基因 遗传学 物理化学 催化作用 量子力学 光电子学 冶金
热门帖子
关注 科研通微信公众号,转发送积分 3553842
求助须知:如何正确求助?哪些是违规求助? 3129593
关于积分的说明 9383508
捐赠科研通 2828757
什么是DOI,文献DOI怎么找? 1555168
邀请新用户注册赠送积分活动 725867
科研通“疑难数据库(出版商)”最低求助积分说明 715320