Study on the Thermal Stability of Urea‐Formaldehyde Resin Microcapsules with Nanosilica Incorporation by Molecular Dynamics Simulation and Experiments

2021 ◽  
pp. 2100009
Author(s):  
Yanfang Zhang ◽  
Youyuan Wang ◽  
Yudong Li ◽  
Zhengyong Huang ◽  
Adnan Yaseen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulation ◽  
Urea Formaldehyde ◽  
Urea Formaldehyde Resin ◽  
Dynamics Simulation ◽  
Formaldehyde Resin ◽  
Thermal Stability Of

scholarly journals Preparation and Molecular Dynamics Simulation of RDX/MUF Nanocomposite Energetic Microspheres with Reduced Sensitivity

Processes ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 692
Author(s):  
Jia ◽  
Hu ◽  
Xu ◽  
Liu ◽  
Ma ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Binding Energy ◽  
Emulsion Polymerization ◽  
Md Simulation ◽  
Urea Formaldehyde ◽  
Urea Formaldehyde Resin ◽  
Experimental Results ◽  
Dynamics Simulation ◽  
Formaldehyde Resin ◽  
Process Conditions

In order to improve the general problem of irregular coating morphology and low mechanical strength of the coating layer in existing coating desensitization technology, nano-cyclotrimethylene trinitramine/melamine-urea-formaldehyde (RDX/MUF) composite energetic microspheres were prepared by an improved emulsion polymerization, taking the MUF as the binder and RDX as the main explosive. In order to judge whether RDX/MUF possessed good stability, the combination of differential scanning calorimetry (DSC) and molecular dynamics (MD) simulation was used to determine the level of binding binding energy between urea-formaldehyde resin binder (UF) and RDX. In addition, to investigate the optimal reaction temperature for the preparation of MUF/RDX, the binding energy between UF and RDX at different temperatures was simulated. And then the morphology and thermal properties of the as-prepared composite energetic microspheres were analyzed by scanning electron microscopy (SEM) and DSC, the impact sensitivity and friction sensitivity of the resultant samples were tested as well. Moreover, RDX/MUF with the same MUF content was prepared by physical mixing for comparative analysis. MD simulation demonstrated that UF and RDX possessed good binding ability at 298 K. The DSC method indicatec that UF and RDX had good compatibility, and the comprehensive performance of RDX after coating was not significantly deteriorated; The optimal binding temperature between UF and RDX was 60~70 °C which is consistent with the experimental results. The experimental results showed that the optimum process conditions for the preparation of RDX/MUF could be listed as follows: the temperature for preparing RDX/MUF composite energetic microspheres by the improved emulsion polymerization was 70 °C the optimal pH value of the urea-formaldehyde resin prepolymer solution was 3, and the optimal melamine-urea molar ratio was 0.4.

scholarly journals Molecular Dynamics Simulation of Barnase: Contribution of Noncovalent Intramolecular Interaction to Thermostability

2013 ◽  
Vol 2013 ◽  
pp. 1-12 ◽  
Author(s):  
Zhiguo Chen ◽  
Yi Fu ◽  
Wenbo Xu ◽  
Ming Li
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulation ◽  
Root Mean Square ◽  
Clinical Medicine ◽  
Intramolecular Interaction ◽  
Salt Bridge ◽  
Dynamics Simulation ◽  
Mean Square ◽  
Thermal Stability Of

Bacillus amyloliquefaciensribonuclease Barnase (RNase Ba) is a 12 kD (kilodalton) small extracellular ribonuclease. It has broad application prospects in agriculture, clinical medicine, pharmaceutical, and so forth. In this work, the thermal stability of Barnase has been studied using molecular dynamics simulation at different temperatures. The present study focuses on the contribution of noncovalent intramolecular interaction to protein stability and how they affect the thermal stability of the enzyme. Profiles of root mean square deviation and root mean square fluctuation identify thermostable and thermosensitive regions of Barnase. Analyses of trajectories in terms of secondary structure content, intramolecular hydrogen bonds and salt bridge interactions indicate distinct differences in different temperature simulations. In the simulations, Four three-member salt bridge networks (Asp8-Arg110-Asp12, Arg83-Asp75-Arg87, Lys66-Asp93-Arg69, and Asp54-Lys27-Glu73) have been identified as critical salt bridges for thermostability which are maintained stably at higher temperature enhancing stability of three hydrophobic cores. The study may help enlighten our knowledge of protein structural properties, noncovalent interactions which can stabilize secondary peptide structures or promote folding, and also help understand their actions better. Such an understanding is required for designing efficient enzymes with characteristics for particular applications at desired working temperatures.

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework

2012 ◽  
Vol 14 (32) ◽  
pp. 11327 ◽  
Author(s):  
Liangliang Huang ◽  
Kaushik L. Joshi ◽  
Adri C. T. van Duin ◽  
Teresa J. Bandosz ◽  
Keith E. Gubbins
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulation ◽  
Metal Organic Framework ◽  
Dynamics Simulation ◽  
Metal Organic ◽  
Thermal Stability Of ◽  
Organic Framework

scholarly journals Thermal Stability of Modified Insulation Paper Cellulose Based on Molecular Dynamics Simulation

Energies ◽  
2017 ◽  
Vol 10 (3) ◽  
pp. 397 ◽  
Author(s):  
Chao Tang ◽  
Song Zhang ◽  
Qian Wang ◽  
Xiaobo Wang ◽  
Jian Hao
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Thermal Stability Of

Molecular dynamics simulation of thermal stability of nanocrystalline vanadium

2006 ◽  
Vol 49 (4) ◽  
pp. 400-407 ◽  
Author(s):  
Mingzhi Wei ◽  
Shifang Xiao ◽  
Xiaojian Yuan ◽  
Wangyu Hu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Thermal Stability Of
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