scholarly journals Comparative study of melting points of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF)/1,3,3-trinitroazetidine (TNAZ) eutectic compositions using molecular dynamic simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59141-59149 ◽  
Author(s):  
Ning Liu ◽  
Svatopluk Zeman ◽  
Yuan-jie Shu ◽  
Zong-kai Wu ◽  
Bo-zhou Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Comparative Study ◽  
Molecular Dynamic ◽  
Dynamics Simulation ◽  
Molecular Dynamic Simulations ◽  
Melting Points ◽  
Dynamic Simulations

The melting points of 3,4-bis(3-nitrofurazan-4-yl)furoxan/1,3,3-trinitroazetidine eutectic compositions are precisely predicted by molecular dynamics simulation with different methods.

scholarly journals Molecular Dynamics Simulations and Empirical Observations on Soy Lecithin Liposome Preparation

2018 ◽  
Vol 16 (2) ◽  
pp. 222 ◽  
Author(s):  
Rini Dwiastuti ◽  
Muhammad Radifar ◽  
Marchaban Marchaban ◽  
Sri Noegrohati ◽  
Enade Perdana Istyastono
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Molecular Dynamic Simulations ◽  
Soy Lecithin ◽  
Dynamic Simulations ◽  
Liposome Size ◽  
Dynamics Simulations

Soy lecithin is a phospholipid often used in liposome formulations. Determination of water and phospholipid composition is one of the problems in the liposome formulation. This study is using molecular dynamics simulation and empirical observation in producing liposome preparations. Phospholipids 1,2-dilauroyl-sn-glycero-3-phosphoethanolamine (DLPE) were objected in molecular dynamics simulations using Coarse Grained Molecular Dynamics (CGMD) approaches. The result showed that the molecular dynamic simulations could be employed to predict the liposome size. The molecular dynamic simulations resulted in liposome size of 71.22 ± 2.54 nm, which was located within the range of the liposome size resulted from the empirical observations (95.99 ± 43.02 nm). Moreover, similar liposome forms were observed on both results of molecular dynamics simulations and empirical approaches.

Molecular dynamic simulations of pressure-driven water transport through polyamide nanofiltration membranes at different membrane densities

RSC Advances ◽  
2016 ◽  
Vol 6 (68) ◽  
pp. 63586-63596 ◽  
Author(s):  
Luying Wang ◽  
Randall S. Dumont ◽  
James M. Dickson
Keyword(s):  
Molecular Dynamics ◽  
Porous Structure ◽  
Molecular Dynamic ◽  
Water Transport ◽  
Aromatic Polyamide ◽  
Molecular Dynamic Simulations ◽  
Nanofiltration Membranes ◽  
Dynamic Simulations ◽  
Dynamics Simulations ◽  
Pressure Driven

The amorphous aromatic polyamide membranes with different membrane densities were modeled to study the porous structure of free-volume pores and the pressure-driven water transport by using molecular dynamics simulations.

Molecular Dynamics Simulation of Tri-n-butyl-Phosphate Liquid: A Force Field Comparative Study

2011 ◽  
Vol 116 (1) ◽  
pp. 305-313 ◽  
Author(s):  
Shengting Cui ◽  
Valmor F. de Almeida ◽  
Benjamin P. Hay ◽  
Xianggui Ye ◽  
Bamin Khomami
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Comparative Study ◽  
Force Field ◽  
Dynamics Simulation

Molecular dynamics investigations of an indicator displacement assay mechanism in a liquid crystal sensor

2017 ◽  
Vol 19 (35) ◽  
pp. 23924-23933 ◽  
Author(s):  
Qingyu Liu ◽  
Fang Zuo ◽  
Zhigang Zhao ◽  
Junxian Chen ◽  
Dingguo Xu
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamic ◽  
Sensor System ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Competition Mechanism ◽  
Binding Competition ◽  
System P ◽  
Displacement Assay

Molecular dynamic simulations were applied to address the binding competition mechanism in an IDA based LC sensor system.

Molecular dynamics study on cold-welding of 3D nanoporous composite structures

2018 ◽  
Vol 20 (17) ◽  
pp. 12288-12294 ◽  
Author(s):  
Hongjian Zhou ◽  
Jiejie Li ◽  
Yuehui Xian ◽  
Runni Wu ◽  
Guoming Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Composite Structures ◽  
Molecular Dynamic Simulations ◽  
Cold Welding ◽  
Dynamic Simulations ◽  
Effects Of Temperature

Molecular dynamic simulations were used to explore the effects of temperature on cold-welding of nanoporous composite structures.

Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions

2020 ◽  
Vol 22 (19) ◽  
pp. 10431-10437 ◽  
Author(s):  
Sung Sakong ◽  
Axel Groß
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Metal Electrode ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

Water structures on a Pt(111) metal electrode critically depend on the electrochemical conditions, as shown by ab initio molecular dynamics simulations.

Sign in / Sign up

Export Citation Format

Share Document