The Experts below are selected from a list of 716889 Experts worldwide ranked by ideXlab platform
Michele Parrinello - One of the best experts on this subject based on the ideXlab platform.
-
Molecular Mechanism of gas solubility in liquid constant chemical potential Molecular dynamics simulations
Journal of Chemical Theory and Computation, 2020Co-Authors: Tarak Karmakar, Narjes Ansari, Michele ParrinelloAbstract:Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the Molecular Mechanism of the gas solvation continues to be an active area ...
-
Molecular Mechanism of gas solubility in liquid constant chemical potential Molecular dynamics simulations
arXiv: Soft Condensed Matter, 2020Co-Authors: Tarak Karmakar, Narjes Ansari, Michele ParrinelloAbstract:Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the Molecular Mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of constant chemical potential Molecular dynamics (C{\mu}MD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility of carbon dioxide in water. Additionally, we provide microscopic insight into the Mechanism of solvation that preferentially occurs in areas of the surface where the hydrogen network is broken.
Narjes Ansari - One of the best experts on this subject based on the ideXlab platform.
-
Molecular Mechanism of gas solubility in liquid constant chemical potential Molecular dynamics simulations
Journal of Chemical Theory and Computation, 2020Co-Authors: Tarak Karmakar, Narjes Ansari, Michele ParrinelloAbstract:Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the Molecular Mechanism of the gas solvation continues to be an active area ...
-
Molecular Mechanism of gas solubility in liquid constant chemical potential Molecular dynamics simulations
arXiv: Soft Condensed Matter, 2020Co-Authors: Tarak Karmakar, Narjes Ansari, Michele ParrinelloAbstract:Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the Molecular Mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of constant chemical potential Molecular dynamics (C{\mu}MD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility of carbon dioxide in water. Additionally, we provide microscopic insight into the Mechanism of solvation that preferentially occurs in areas of the surface where the hydrogen network is broken.
Tarak Karmakar - One of the best experts on this subject based on the ideXlab platform.
-
Molecular Mechanism of gas solubility in liquid constant chemical potential Molecular dynamics simulations
Journal of Chemical Theory and Computation, 2020Co-Authors: Tarak Karmakar, Narjes Ansari, Michele ParrinelloAbstract:Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the Molecular Mechanism of the gas solvation continues to be an active area ...
-
Molecular Mechanism of gas solubility in liquid constant chemical potential Molecular dynamics simulations
arXiv: Soft Condensed Matter, 2020Co-Authors: Tarak Karmakar, Narjes Ansari, Michele ParrinelloAbstract:Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the Molecular Mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of constant chemical potential Molecular dynamics (C{\mu}MD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility of carbon dioxide in water. Additionally, we provide microscopic insight into the Mechanism of solvation that preferentially occurs in areas of the surface where the hydrogen network is broken.
Shen Xiao - One of the best experts on this subject based on the ideXlab platform.
-
Research on the Physiological and Molecular Mechanism of Stress Acclimation in Plants
Plant Physiology, 2014Co-Authors: Shen XiaoAbstract:Plants are confronted with various biotic and abiotic stresses during their growth and development processes. Nowadays, many researches on plant dealing with stresses have been performed. In nature, all kinds of environmental stress factors are more likely to affect plants in a gradual and cumulative way, and meanwhile plants cope with them by acclimation. Although there are some reports that acclimation can increase plant tolerance to abiotic stresses, the physiological and Molecular Mechanism of acclimation is unclear. In this review we introduced four stress acclimation processes, including disease, cold, heat and salt. We also summarized the physiological and Molecular Mechanism of acclimation, such as the accumulation of inactivated signal molecules, epigenetic modif ication and so on.
Dominique Derome - One of the best experts on this subject based on the ideXlab platform.
-
Molecular Mechanism of moisture induced transition in amorphous cellulose
ACS Macro Letters, 2014Co-Authors: Karol Kulasinski, Sergey V Churakov, Richard A Guyer, Sinan Keten, Jan Carmeliet, Dominique DeromeAbstract:We investigate the influence of adsorbed water on amorphous cellulose structure and properties, within the full range of moisture content from the dry state to saturation, by Molecular dynamics simulation. Increasing water content results in overall swelling, a substantial decrease in stiffness, and higher diffusivity of the water molecules. The obtained sorption curve as well as the range of swelling and weakening are confirmed by experiments. The measured properties undergo a noticeable change at about 10% of moisture content, which suggests that a transition occurs in the porous system, indicating that the sorption process is stepwise. Our analysis of water network formation reveals that the onset of percolation coincides with the moisture content at which a transition in the material properties is observed. An in-depth analysis of the Molecular Mechanism of hydrogen bonding, van der Waals interactions, and water network in the two regimes enhances the understanding of the adsorption process.
