Article
Chemistry, Physical
Yani Zhao, Swaminath Bharadwaj, Nico F. A. van der Vegt
Summary: This study investigates the combined effect of weakly hydrated and strongly hydrated ions on the lower critical solution temperature (LCST) of poly(N-isopropylacrylamide)(PNIPAM) using atomistic molecular dynamics simulations. The results show that the nonadditive ion effects on the coil-to-globule transitions of PNIPAM arise from the interplay between the depletion of strongly hydrated sulfate ions and the preferential accumulation of iodide ions on the polymer surface, leading to favorable PNIPAM-I- interactions. The depletion of sulfate ions and the binding of iodide ions are coupled through the role of cations, resulting in a mutual enhancement of both effects.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jas Kalayan, Richard H. Henchman
Summary: This study simulated five pure liquids of differing polarity to analyze solvation shells. The findings indicate that locally defined solvation shells should not be directly comparable to solute-centric shells or distance.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Olaf Dybinski, Jaroslaw Milewski, Lukasz Szablowski, Arkadiusz Szczesniak, Alexander Martinchyk
Summary: This paper reports the performance of a molten carbonate fuel cell (MCFC) fed directly with liquid fuels. The study shows that alcohols, when used as biofuels, have greater energy density than pure hydrogen and can be considered as renewable energy sources. The alcohols were mixed with water in specific ratios and delivered to the fuel cell, where hydrogen was released and used for electricity generation. The power output of the MCFC using alcohols was compared to that using pure hydrogen, showing significant results. Threats such as carbon deposition on the fuel cell surface were also evaluated.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Engineering, Chemical
Simeon Iliev
Summary: Air pollution, especially in large cities, poses serious health and environmental problems. Demand for alternatives to fossil fuels has increased, with alcoholic fuels being considered as one of the alternatives due to their similarities to gasoline properties. Alcoholic fuels can help reduce exhaust emissions, but may also affect engine performance.
Article
Chemistry, Physical
Ramon Alain Miranda-Quintana, Jens Smiatek
Summary: This study investigates the electronic properties of low-weight organic co-solutes using conceptual density functional theory calculations, revealing the significance of certain chemical reactivity descriptors in classifying protein stabilizers and destabilizers. Stabilizers exhibit lower chemical hardness and Lewis basic properties, while destabilizers show higher chemical hardness and Lewis acidity. Analytical calculations of transfer energies highlight the crucial role of co-solute-protein interactions in altering the interaction pattern of stabilizing or destabilizing species.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Energy & Fuels
Zhanming Chen, Jingjing He, Hao Chen, Limin Geng, Peng Zhang
Summary: A comparative study on the effects of energy substitution ratio (ESR) on the combustion characteristics and performance of a dual fuel engine fueled with diesel/alcohols was conducted. Premixed combustion of diesel was influenced by alcohol enrichment, affecting ignition delay and combustion duration. Methanol was found to be most beneficial in prolonging ignition delay and shortening combustion duration. Energy substitution ratio also affected brake thermal efficiency (BTE) and NOx emissions differently for different alcohol types.
Article
Chemistry, Physical
Ramon Alain Miranda-Quintana, Jens Smiatek
Summary: We demonstrate the utility of basic chemical principles, such as the DMB rule, for studying solvation interactions between ions and solvents. Our findings show that solvation interactions are influenced by chemical hardnesses and electronegativity differences, and are related to the concepts of strong and weak acids/bases. The change of solvents also affects the interactions. Favorable solvent interactions are mainly driven by low chemical hardnesses and high electronegativity differences.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Jan Philipp Gabriel, Erik Thoms, Ranko Richert
Summary: This study uses high electric fields to investigate the role of hydrogen bonding in the dielectric relaxation of 1-phenyl-1-propanol (1P1P), demonstrating that an external electrical field can shift the thermodynamic equilibrium towards more polar structures. The coexistence of chain-like and less polar structures in supercooled 1P1P is also shown, helping to distinguish the Debye process from the primary structural relaxation.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Ewa Anna Oprzeska-Zingrebe, Jens Smiatek
Summary: Through atomistic molecular dynamics simulations, this study revealed the importance of molecular accumulation around DNA in influencing the stability of G-quadruplex structures. Despite TMAO partially compensating for the destabilizing effect of urea, the interaction between the two co-solutes was weak, highlighting their additive contributions. This observation provides insights for further research on selectively stabilizing DNA G-quadruplexes by modulating the concentrations of TMAO and urea in solution.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Fabian Keller, Andreas Heuer, Hans-Joachim Galla, Jens Smiatek
Summary: The study used MD simulations and DFT calculations to investigate the interactions between DPPC lipid bilayers and ectoine, amino ectoine, and water molecules. The results showed a pronounced preferential exclusion of the co-solutes from the lipid bilayers, with stronger exclusion in the fluid phase. The simulations also revealed a preferential hydration behavior with increased hydrogen bonds between water and DPPC molecules, which could be rationalized by differences in electronic properties between ectoine and amino ectoine.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Thermodynamics
Ariel A. Chialvo, Oscar D. Crisalle
Summary: A novel molecular thermodynamic framework is proposed for the assessment of modeling approximations, internal consistency, and compliance with fundamental limiting behaviors in solvation phenomena. The approach does not rely on regression techniques, but instead on theoretical validity and self-consistency, leading to the identification and isolation of modeling deficiencies.
FLUID PHASE EQUILIBRIA
(2021)
Article
Energy & Fuels
Qingshan Chen, Chenfang Wang, Kun Shao, Yi Liu, Xuefeng Chen, Yejian Qian
Summary: This study investigates the effects of primary alcohol and aluminum nano-additives on the combustion and emission characteristics of a direct injection diesel engine. The results show that the addition of methanol has the most significant promotion effects on combustion, while n-butanol has the most obvious effect at low load. The addition of Al2O3 nanoparticles improves the combustion process, but leads to increased NOX emissions.
Article
Chemistry, Multidisciplinary
Seishi Shimizu, Nobuyuki Matubayasi
Summary: By using statistical thermodynamic fluctuation theory, the sorption mechanism can be elucidated directly from an experimental isotherm without the need of using an isotherm model. The key to understanding the sorption mechanism lies in how sorbate-sorbate interaction depends on activity, without assuming adsorption sites and planar layers.
Article
Chemistry, Multidisciplinary
Seishi Shimizu, Nobuyuki Matubayasi
Summary: This paper establishes a universal theory for interpreting and modeling solid/solution sorption by utilizing the Kirkwood-Buff parameter. The authors demonstrate the key role of the Kirkwood-Buff parameter in isotherm classification and generalizing a statistical thermodynamic gas isotherm.
Article
Chemistry, Physical
Satoshi Shibuta, Hiroshi Imamura, Kota Shibuta, Ken Judai
Summary: The study found that the volume changes during hydrophobic hydration of bromobenzene and iodobenzene, as opposed to other hydrophobic solutes, are likely due to the bromine and iodine functional groups acting as modulators of the hydration structure, resulting in water depletion.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Multidisciplinary
Sudipta Kumar Sinha, Mohit Mehta, Sandeep Patel
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2017)
Review
Biochemistry & Molecular Biology
Timothy R. Lucas, Brad A. Bauer, Sandeep Patel
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
(2012)
Article
Chemistry, Physical
Brad A. Bauer, Timothy R. Lucas, David J. Meninger, Sandeep Patel
CHEMICAL PHYSICS LETTERS
(2011)
Article
Chemistry, Physical
Brad A. Bauer, Shuching Ou, Sandeep Patel
CHEMICAL PHYSICS LETTERS
(2012)
Article
Computer Science, Interdisciplinary Applications
Michela Taufer, Narayan Ganesan, Sandeep Patel
COMPUTING IN SCIENCE & ENGINEERING
(2013)
Article
Chemistry, Multidisciplinary
Brad A. Bauer, Joseph E. Davis, Michela Taufer, Sandeep Patel
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2011)
Article
Chemistry, Multidisciplinary
Narayan Ganesan, Brad A. Bauer, Timothy R. Lucas, Sandeep Patel, Michela Taufer
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2011)
Article
Chemistry, Multidisciplinary
Timothy R. Lucas, Brad A. Bauer, Joseph E. Davis, Sandeep Patel
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2012)
Article
Chemistry, Multidisciplinary
Yang Zhong, Brad A. Bauer, Sandeep Patel
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2011)
Article
Biochemical Research Methods
Brad A. Bauer, Yang Zhong, David J. Meninger, Joseph E. Davis, Sandeep Patel
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2011)
Article
Chemistry, Physical
Shuching Ou, Sandeep Patel, Brad A. Bauer
JOURNAL OF PHYSICAL CHEMISTRY B
(2012)
Article
Chemistry, Physical
Shuching Ou, Timothy R. Lucas, Yang Zhong, Brad A. Bauer, Yuan Hu, Sandeep Patel
JOURNAL OF PHYSICAL CHEMISTRY B
(2013)
Article
Chemistry, Physical
Shuching Ou, Sandeep Patel
JOURNAL OF PHYSICAL CHEMISTRY B
(2013)
Article
Chemistry, Physical
Brad A. Bauer, Shuching Ou, Sandeep Patel
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2012)