Physico-chemical Properties of the Molten CuCl–CuCl2 System: Experiment, Thermodynamics and Molecular Dynamics Simulations

2018 ◽  
Vol 47 (11) ◽  
pp. 1779-1793
Author(s):  
A. A. Raskovalov ◽  
P. Yu. Shevelin
2015 ◽  
Vol 44 (5) ◽  
pp. 2085-2092 ◽  
Author(s):  
Spencer Carson ◽  
James Wilson ◽  
Aleksei Aksimentiev ◽  
Peter R. Weigele ◽  
Meni Wanunu

Abstract Oxidation of a DNA thymine to 5-hydroxymethyluracil is one of several recently discovered epigenetic modifications. Here, we report the results of nanopore translocation experiments and molecular dynamics simulations that provide insight into the impact of this modification on the structure and dynamics of DNA. When transported through ultrathin solid-state nanopores, short DNA fragments containing thymine modifications were found to exhibit distinct, reproducible features in their transport characteristics that differentiate them from unmodified molecules. Molecular dynamics simulations suggest that 5-hydroxymethyluracil alters the flexibility and hydrophilicity of the DNA molecules, which may account for the differences observed in our nanopore translocation experiments. The altered physico-chemical properties of DNA produced by the thymine modifications may have implications for recognition and processing of such modifications by regulatory DNA-binding proteins.


2017 ◽  
Vol 9 (26) ◽  
pp. 3929-3940 ◽  
Author(s):  
Jie Xu ◽  
Zhongsheng Yi ◽  
Yuchen Wei ◽  
Wu Yang ◽  
Lulu Yang ◽  
...  

The physical and chemical properties of polybrominated diphenyl ethers (PBDEs) are important for modeling their transport.


2011 ◽  
Vol 11 (13) ◽  
pp. 6549-6557 ◽  
Author(s):  
T. Hede ◽  
X. Li ◽  
C. Leck ◽  
Y. Tu ◽  
H. Ågren

Abstract. Cloud condensation nuclei act as cores for water vapour condensation, and their composition and chemical properties may enhance or depress the ability for droplet growth. In this study we use molecular dynamics simulations to show that model humic-like substances (HULIS) in systems containing 10 000 water molecules mimic experimental data well referring to reduction of surface tension. The model HULIS compounds investigated in this study are cis-pinonic acid (CPA), pinic acid (PAD) and pinonaldehyde (PAL). The structural properties examined show the ability for the model HULIS compounds to aggregate inside the nanoaerosol clusters.


2021 ◽  
Author(s):  
Weiguang Zhou ◽  
Yanping Zhang ◽  
Mathieu Salanne

Concentrated solar plants are promising solutions for electricity production. In these plants, the heat transfer fluid plays an important role, and finding systems with good thermal properties is very important. In this regard, molten salts, and more particularly molten chlorides, are currently investigated. Experimental studies of these melts are difficult and expensive, so complementing them with simulations would allow to test a wider range of compositions. In this work, we show that classical molecular dynamics simulations are suitable for predicting the properties of a ternary salt composed of MgCl2, KCl and NaCl by extensive comparisons with experimental data (and previous simulations) on the density, heat capacity, viscosity and thermal conductivity. We then study the effect of adding fluoride ions in the melt on these properties in order to investigate the suitability of mixed chlorides-fluorides for future heat transfer fluids studies.


2011 ◽  
Vol 11 (3) ◽  
pp. 6957-6982
Author(s):  
T. Hede ◽  
X. Li ◽  
C. Leck ◽  
Y. Tu ◽  
H. Ågren

Abstract. Cloud condensation nuclei act as cores for water vapor condensation, and their composition and chemical properties may enhance or depress the ability for droplet growth. In this study we use molecular dynamics simulations to show that humic-like substances of larger systems (8.6 nm in diameter) mimic experimental data well referring to reduction of surface tension. The structural properties examined show the ability for the humic-like substances to aggregate inside the nanoaerosol clusters.


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