Molecular dynamics and mesoscopic dynamics simulations for prediction of miscibility in polypropylene/polyamide-11 blends

Fu, Yizheng; Liao, Liqiong; Lan, Yanhua; Yang, Luxia; Mei, Linyu; Liu, Yaqing; Hu, Shuangqi

doi:10.1016/j.molstruc.2011.12.026

Cited by 61 publications

(34 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…17 Experimental studies of the dissolution of low molecular weight resist fragments are challenging due to their small size and low concentration in solution. De Arenaza et al 32 and Fu et al 33 have also used Accelrys Materials Studio for calculating the v parameter for various polymer blends. Molecular dynamics (MD) simulation is a suitable technique that can be used to meet this challenge.…”

Section: Introductionmentioning

confidence: 99%

Study of the interaction of polymethylmethacrylate fragments with methyl isobutyl ketone and isopropyl alcohol

Mohammad

Santo

Dew

et al. 2012

Journal of Vacuum Science &Amp; Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phen

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Study of the interaction of polymethylmethacrylate fragments with methyl isobutyl ketone and isopropyl alcohol

Mohammad

Santo

Dew

et al. 2012

Journal of Vacuum Science &Amp; Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phen

View full text Add to dashboard Cite

show abstract

“…Figure 8 shows g(r) of the atomic pairs of (N-PBS)-CMC and (N-PBS)-HEC composites. The peak distributions value, r of less than 0.5 nm for both composites, reveals the existence of intermolecular and intra-molecular interaction between composites [34]. The values from 0 to 0.13 nm indicate covalent forces between It is worth mentioning that g(r) of (N -PBS)-HEC composite i s higher than t hat of (N-PBS)-CMC composite.…”

Section: Resultsmentioning

confidence: 85%

Comparative study on interaction of N-PBS and cellulose derivatives by dynamic simulation

Zhang

Wang

et al. 2016

Colloid Polym Sci

View full text Add to dashboard Cite

Novel liquid bio-composites were successfully prepared by blending the N-methyl diethanolamine (N-MDEA) modified poly (butylene succinate) (N-PBS) and carboxy-methylated cellulose (CMC) or hydroxyl-ethyl cellulose (HEC) in solution. In order to reveal the interaction mechanism between N-PBS and cellulose derivatives, the mixing energy and interaction parameter of (N-PBS)-CMC and (N-PBS)-HEC were calculated using molecular dynamics simulation. In addition, the interaction mechanism of composites was explained using Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy (SEM). The molecular dynamics simulation results indicated that the hydrogen bonding, physical absorption, and electrostatic interaction produced between -OH, -OCO-, -COOH, and -N-CH 2 -functional groups. The (N-PBS)-HEC composite displayed more stable system than that of (N-PBS)-CMC composite. The results were explained using absorption peak of functional groups in FTIR and the binding energy distribution change of C1s, O1s, and N1s elements in XPS and smooth surface between N-PBS and HEC.

show abstract

“…It is worth mentioning that the comparison of the free energy density values between S 1 and S 3 is totally meaningless because it is not routinely calculated for real systems. 33 While in this case, the value of free energy change (|DG|) before and aer the aggregation could reect the stability of microemulsion to some extent. As shown in Fig.…”

Section: Effect Of Emulsier/isoamyl Acetate Mass Ratio (K)mentioning

confidence: 96%

MesoDyn prediction of a pharmaceutical microemulsion self-assembly consistent with experimental measurements

et al. 2017

View full text Add to dashboard Cite

In this work, for the first time a coarse-grained model in a mesoscopic dynamic (MesoDyn) simulation for a pharmaceutical nonionic surfactant Brij97 was presented. By using this coarse-grained model, the morphology transition from oil in water (O/W) to a bicontinuous microemulsion formed in the Brij97/isopropanol/isoamyl acetate/H 2 O quaternary system was predicted. Furthermore, the effect of emulsifier/isoamyl acetate mass ratio, Brij97/alcohol mass ratio and alcohol structure on the droplets size and kinetic formation process of the O/W microemulsion were studied. These MesoDyn predictions were consistent with experimental measurements. This makes it possible to further predict the formation mechanism of complex drug-loaded aggregates of Brij97 by using this coarse-grained model.

show abstract

Molecular dynamics and mesoscopic dynamics simulations for prediction of miscibility in polypropylene/polyamide-11 blends

Cited by 61 publications

References 44 publications

Study of the interaction of polymethylmethacrylate fragments with methyl isobutyl ketone and isopropyl alcohol

Study of the interaction of polymethylmethacrylate fragments with methyl isobutyl ketone and isopropyl alcohol

Comparative study on interaction of N-PBS and cellulose derivatives by dynamic simulation

MesoDyn prediction of a pharmaceutical microemulsion self-assembly consistent with experimental measurements

Contact Info

Product

Resources

About