A new insight to validation of local composition models in binary mixtures using molecular dynamic simulation

AIChE Journal ◽

10.1002/aic.15038 ◽

2015 ◽

Vol 62 (1) ◽

pp. 275-286 ◽

Author(s):

Ali Haghtalab ◽

Jaber Yousefi Seyf

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Binary Mixtures ◽

Dynamic Simulation ◽

Local Composition

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Molecular interaction in binary mixtures of 3-Bromoanisole and methanol: A microwave dielectric relaxation spectroscopy and molecular dynamic simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.115186 ◽

2021 ◽

Vol 325 ◽

pp. 115186

Author(s):

H.P. Vankar ◽

V.A. Rana ◽

S. Dey ◽

H.D. Patel ◽

V.K. Jain

Keyword(s):

Dielectric Relaxation ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Binary Mixtures ◽

Dynamic Simulation ◽

Simulation Study ◽

Molecular Interaction ◽

Dielectric Relaxation Spectroscopy ◽

Microwave Dielectric ◽

Molecular Dynamic Simulation Study

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Thermophysical Properties of the Binary Mixtures of Iso-octane with Methyl Hexanoate, n-Decane with Methyl Decanoate and Methyl Octanoate: Experimental Investigation and Molecular Dynamic Simulation

Fluid Phase Equilibria ◽

10.1016/j.fluid.2021.113099 ◽

2021 ◽

Vol 544-545 ◽

pp. 113099

Author(s):

Zemin Yuan ◽

Xing Zhang ◽

Yirui Wang ◽

Wenjie Nie ◽

Jianguo Yin ◽

...

Keyword(s):

Experimental Investigation ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Binary Mixtures ◽

Dynamic Simulation ◽

Thermophysical Properties ◽

Methyl Octanoate ◽

Methyl Hexanoate ◽

Methyl Decanoate

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Experimental investigation and molecular dynamic simulation of thermophysical properties of biodiesel surrogates: The binary mixtures of n-hexadecane with ethyl hexanoate and ethyl heptanoate

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.113980 ◽

2020 ◽

Vol 317 ◽

pp. 113980

Author(s):

Guanjia Zhao ◽

Zemin Yuan ◽

Xiaona Liu ◽

Penglai Wang ◽

Jianguo Yin ◽

...

Keyword(s):

Experimental Investigation ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Binary Mixtures ◽

Dynamic Simulation ◽

Thermophysical Properties ◽

Ethyl Hexanoate

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Molecular Dynamic Simulation and Spectroscopic Investigation of Some Cytotoxic Palladium(II) Complexes Interaction with Human Serum Albumin

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207317666140926124647 ◽

2014 ◽

Vol 17 (9) ◽

pp. 781-789 ◽

Author(s):

Mahboube Eslami Moghadam ◽

Maryam Saidifar ◽

Faramarz Rostami-Charati ◽

Davoud Ajloo ◽

Maryam Ghadamgahi

Keyword(s):

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Spectroscopic Investigation

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Modeling and Proposed Molecular Mechanism of Hydroxyurea Through Docking and Molecular Dynamic Simulation to Curtail the Action of Ribonucleotide Reductase

Recent Patents on Anti-Cancer Drug Discovery ◽

10.2174/1574892811666160926143534 ◽

2016 ◽

Vol 11 (4) ◽

pp. 461-468 ◽

Author(s):

Maryam Iman ◽

Zeynab Khansefid ◽

Asghar Davood

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Molecular Mechanism ◽

Dynamic Simulation ◽

Ribonucleotide Reductase

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A potential anticancer dihydropyrimidine derivative and its protein binding mechanism by multispectroscopic, molecular docking and molecular dynamic simulation along with its in-silico toxicity and metabolic profile

European Journal of Pharmaceutical Sciences ◽

10.1016/j.ejps.2020.105686 ◽

2021 ◽

Vol 158 ◽

pp. 105686

Author(s):

Tanveer A. Wani ◽

Nawaf Alsaif ◽

Mohammed M. Alanazi ◽

Ahmed H. Bakheit ◽

Seema Zargar ◽

...

Keyword(s):

Molecular Docking ◽

Protein Binding ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

In Silico ◽

Metabolic Profile ◽

Binding Mechanism ◽

In Silico Toxicity

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Solid-liquid phase equilibrium of nimesulide (Form I) in twelve mono-solvents: Solubility determination, molecular dynamic simulation, solvent effect, model correlation and thermodynamic analysis

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115480 ◽

2021 ◽

Vol 330 ◽

pp. 115480

Author(s):

Jiao Sha ◽

Di Fan ◽

Jingyi Zhang ◽

Zidan Cao ◽

Yameng Wan ◽

...

Keyword(s):

Phase Equilibrium ◽

Liquid Phase ◽

Solvent Effect ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Effect Model ◽

Solubility Determination ◽

Solid Liquid ◽

Model Correlation

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New insights into octadecylamine-monoacid selective adsorption on KCl/NaCl surface: Experimental and molecular dynamic simulation

Applied Surface Science ◽

10.1016/j.apsusc.2021.149613 ◽

2021 ◽

Vol 554 ◽

pp. 149613

Author(s):

Linjian Wang ◽

Yanxia Xu ◽

Hang Chen ◽

Xingfu Song

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Selective Adsorption

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Solid-liquid equilibrium behavior and thermodynamic analysis of p-aminobenzoic acid using experimental measurement and molecular dynamic simulation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114964 ◽

2021 ◽

Vol 323 ◽

pp. 114964

Author(s):

Zongqiu Li ◽

Shengzhe Jia ◽

Ye Gao ◽

Mengwei Wang ◽

Wei Hong ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Thermodynamic Analysis ◽

Experimental Measurement ◽

Aminobenzoic Acid ◽

Liquid Equilibrium ◽

Equilibrium Behavior ◽

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Droplet evaporation and phase transition modes in supercritical environment by molecular dynamic simulation

Physics of Fluids ◽

10.1063/5.0053328 ◽

2021 ◽

Vol 33 (6) ◽

pp. 062001

Author(s):

Zhanyuan Wang ◽

Lei Zhou ◽

Gequn Shu ◽

Haiqiao Wei

Keyword(s):

Phase Transition ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Droplet Evaporation ◽

Transition Modes

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