A systematic study on the intradiffusion and structure of N,N-dimethylformamide–water mixtures: by experiment and molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (88) ◽  
pp. 85603-85611 ◽  
Author(s):  
Jinyang Wang ◽  
Wei Gao ◽  
Haimin Zhong ◽  
Canjian Liang ◽  
Xiaojuan Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Systematic Study ◽  
Dynamics Simulation ◽  
Pgse Nmr ◽  
First Time

Intradiffusion coefficients ofN,N-dimethylformamide (DDMF) and water (DW) in their mixtures were measured as a function of temperature, pressure and composition for the first time using the PGSE-NMR technique.

PHOTOACOUSTIC MEASUREMENT AND MOLECULAR DYNAMICS SIMULATION FOR THERMAL CONDUCTIVITY OF Al0.3Ga0.7As

2003 ◽  
Vol 14 (01) ◽  
pp. 61-72 ◽  
Author(s):  
S. CHITRA ◽  
A. JALAL ◽  
K. RAMACHANDRAN ◽  
S. RAJAGOPAL
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Property ◽  
Dynamics Simulation ◽  
Experimental Setup ◽  
Photoacoustic Technique ◽  
Photoacoustic Measurement ◽  
First Time

The thermal conductivity of Al 0.3 Ga 0.7 As is studied using photoacoustic technique and molecular dynamics simulation. Tersoff's potential is used for the simulation, for the first time, to this alloy. Thermal conductivity, determined experimentally by photoacoustic technique using our experimental setup, agrees well with the molecular dynamics simulation and literature values. The results are compared with the host GaAs and the role of DX centers in thermal property is discussed.

scholarly journals Mechanism unravelling for ultrafast and selective 99TcO4− uptake by a radiation-resistant cationic covalent organic framework: a combined radiological experiment and molecular dynamics simulation study

2019 ◽  
Vol 10 (15) ◽  
pp. 4293-4305 ◽  
Author(s):  
Linwei He ◽  
Shengtang Liu ◽  
Long Chen ◽  
Xing Dai ◽  
Jie Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Sorption Kinetics ◽  
Dynamics Simulation ◽  
Uptake Capacity ◽  
Covalent Organic Framework ◽  
Radiation Resistant ◽  
First Time ◽  
Exchange Selectivity ◽  
Organic Framework

Separation of TcO4– by a cationic covalent organic framework is achieved for the first time, showing advantages of extremely fast sorption kinetics, ultrahigh uptake capacity, good anion-exchange selectivity, and excellent radiation resistance.

Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study

2018 ◽  
Vol 20 (35) ◽  
pp. 22600-22609 ◽  
Author(s):  
Fuping Wang ◽  
Lang Chen ◽  
Deshen Geng ◽  
Jianying Lu ◽  
Junying Wu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
High Energy ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism ◽  
Reactive Molecular Dynamics ◽  
First Time

We used reactive molecular dynamics for the first time to study the thermal decomposition of a new high-energy explosive (CL-20) under different compressions.

Exploring the Molecular Mechanisms of 17β-HSD5-induced Carcinogenicity of Catha Edulis via Molecular Modeling Approach.

2020 ◽  
Vol 16 ◽  
Author(s):  
Maria Saeed ◽  
Sajda Ashraf ◽  
Rashad Alsanosi ◽  
Hassan A. Alhazmi ◽  
Mohammed AlBratty ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
In Silico ◽  
Molecular Mechanisms ◽  
Dynamics Simulation ◽  
Catha Edulis ◽  
Khat Chewing ◽  
First Time

Background: The tradition of khat chewing has been deep-rooted in the African and Arabian Peninsula for centuries. Due to its amphetamine-like psycho-stimulant or euphoric effect, Khat has been used by millions in Somalia, Ethiopia, Saudi Arabia and Yemen. The long-term use of Khat can induce tremendous health outcomes, which may be serious and irreversible. Objective: Prolong use of Khat constituents has been associated with different types of cancers such as prostatic, breast and ovarian cancer. However, it has been very difficult to identify the molecular targets involved in Khat carcinogenesis that interact with the Khat constituents by in vitro/in vivo experimental tools. Method: In silico tools to predict potential targets involved in the carcinogenesis of Khat. Pass on-line prediction server was used for the prediction of a potential molecular target for Khat constituents. Molecular Dynamics simulation and MMGBSA calculation of the predicted target. Results: Molecular Dynamics simulation and MM-GBSA calculation. Results revealed that among Khat constituents βSitosterol showed high binding affinity towards 17β-HSD5. On the other hand, this study highlights for the first time, some new interactions, which were observed in the case of cathine, cathinone and nerol during the simulation. Conclusion: In silico molecular dynamic simulation tools were used for the first time to investigate the molecular mechanism of widely used leaves of psychoactive Khat (Catha edulis) constituent, which is used extensively all over the world. The present study provides deep insight to understand the effect of Khat constituents involve in the impairment of reproductive system and its binding to 17β-HSD5. ADMET profiling also suggested that few Khat constituents do not fulfill the requirements of Lipinski rule of five i.e. poor absorption and blood-brain barrier impermeability.

Elucidating and tuning the strain-induced non-linear behavior of polymer nanocomposites: a detailed molecular dynamics simulation study

Soft Matter ◽  
2014 ◽  
Vol 10 (28) ◽  
pp. 5099-5113 ◽  
Author(s):  
Jianxiang Shen ◽  
Jun Liu ◽  
Yangyang Gao ◽  
Xiaolin Li ◽  
Liqun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Simulation Study ◽  
Structural Evolution ◽  
Dynamics Simulation ◽  
Payne Effect ◽  
Linear Behavior ◽  
Non Linear ◽  
First Time

This simulation work for the first time establishes the correlation between the micro-structural evolution and the strain-induced non-linear behavior of polymer nanocomposites, and sheds some light on how to reduce the “Payne effect”.

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