Elham Hosseini-Bab-Anari | Chalmers University of Technology (original) (raw)
Papers by Elham Hosseini-Bab-Anari
Physical Chemistry Chemical Physics, 2019
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Cover: Schematic of a rechargeable battery which contains Mickey-Mouse salt.
Cover: Schematic of a LIB battery, in which the electrolyte contains pseudo-delocalized anion. Fo... more Cover: Schematic of a LIB battery, in which the electrolyte contains pseudo-delocalized anion. Four different anions based on this concept have been depicted. From top left MM26py (1methylpyridinium-2,6-dicarboxylate) & MM3411 (4-(dimethyl(3-sulfonatopropyl) ammonio)butane-1-sulfonate) and bottom row from left MM3311 (3,3'-(dimethylammonio) bis(propane-1-sulfonate)) & MM4411 4,4'-(dimethylammonio)bis(butane-1-sulfonate).
RSC Advances, 2016
Novel fluorine-free salts for aqueous lithium-ion and sodium-ion battery electrolytes.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Physical Chemistry Chemical Physics
The electrolyte salt plays an important role for the overall performance and safety of lithium- a... more The electrolyte salt plays an important role for the overall performance and safety of lithium- and sodium-ion batteries (LIBs and SIBs, respectively). Here, two new lithium and sodium pseudo-delocalized pyridinium...
RSC Adv., 2016
Novel fluorine-free salts for aqueous lithium-ion and sodium-ion battery electrolytes.
Chem. Commun., 2015
We demonstrate that combining two redox couples, in this case ferrocene–ferrocenium and iodide–tr... more We demonstrate that combining two redox couples, in this case ferrocene–ferrocenium and iodide–triiodide, can result in a synergistic enhancement in the electrochemical thermal energy harvesting properties. Electron withdrawing groups on the ferrocene enhance this effect.
High Temperatures-High Pressures
The present work is devoted to applying modified Tao-Mason (mTM) equation of state (EOS) to highl... more The present work is devoted to applying modified Tao-Mason (mTM) equation of state (EOS) to highly associated fluids including water (H 2 O), amonia (NH 3), methanol (CH 3 OH), and ethanol (C 2 H 5 OH). In order to sim-plify the TM EOS, some modifications were carried out. Further, in the present study, new version of the temperature-dependent parameters sec-ond virial coefficient (B 2) was applied to the mTM. New equations have been proposed for other parameters appeared in the EOS. The calculations of thermodynamic properties of above-mentioned fluids using mTM cover the ranges from dilute vapor or gas to saturated and compressed liquid phase as well as supercritical region. The thermodynamic properties in questions are density, enthalpy, entropy, heat capacity at constant pressure and constant volume, and also speed of sound. It is found that mTM EOS is capable of predicting thermodynamic properties of associated fluids in vapor and supercritical regions with acceptable accuracies.
Electrochemistry Communications, 2013
Chemical Communications
Mixing the standard battery salt LiTFSI with various Li-salts of novel pseudo-delocalized organic... more Mixing the standard battery salt LiTFSI with various Li-salts of novel pseudo-delocalized organic anions [N(CH3)2((CH2)nSO3)((CH2)mSO3)]- (MMnm11), results in super-cooled solvent-free liquid electrolytes with glass transition temperatures of ca. 50°C. Synthesis...
Portable electronic devices such as mobile phones, laptops, cameras and electronic vehicles (EVs)... more Portable electronic devices such as mobile phones, laptops, cameras and electronic vehicles (EVs) which contain lithium-ion batteries (LIBs), are indispensable part of our modern society. The safety of conventional electrolytes of LIBs, composed of fluorinated lithium salts and organic solvents is the source of some concerns. While the former is meta-stable at room temperature, quite expensive to synthesis and unsafe in the presence of moisture, the latter have high vapor pressure and are also flammable. Therefore, development of more stable salts and electrolytes are highly desirable, especially in the light of increased use of battery technology in e.g. electric vehicles (EVs). In order to mitigate the challenges with current fluorine containing electrolytes, we set out to develop a new class of safer, fluorine-free anions based on the concept of pseudo-delocalized Mickey MouseTM anions. Their Lithium and sodium salts have been synthesized for the first time, and fully characteriz...
Nowadays lithium-ion batteries (LIBs) are the dominant power sources of portable electronic devic... more Nowadays lithium-ion batteries (LIBs) are the dominant power sources of portable electronic devices such as mobile phones, laptops and cameras. Although recently their applications have extended to areas of electromobility and hybridization of vehicle, cost and safety issues remain as big obstacles for a smoother implementation. One particularly problematic aspect of conventional LIBs is the electrolytes which typically composed of fluorinated lithium salts (e.g. LiPF6) and organic solvents. While the former is meta-stable at room temperature, quite expensive to synthesis and unsafe in the presence of moisture, the latter have high vapor pressure and are also flammable. Therefore, design and development of more stable salts and electrolytes are highly desirable, especially in the light of increased use of battery technology in e.g. electric vehicles (EVs). In order to mitigate the challenges with the current fluorine containing electrolytes, a concerted effort was set out on the syn...
The Journal of Physical Chemistry Letters
A first generation of fluorine-free lithium and sodium salts based on the concept of pseudo-deloc... more A first generation of fluorine-free lithium and sodium salts based on the concept of pseudo-delocalized
anions has been synthesized with both high purity and yield using water as the solvent in the reaction
medium. The salts have been fully characterized by Raman and FT-IR spectroscopies, thermogravimetry,
and X-ray crystallography to reveal both basic properties in terms of thermal stability and solubility as
well as the local, mainly ion–ion interaction dictated, coordination details and by ionic conductivity and
electrochemical stability window measurements as aqueous electrolytes. Together a picture is created of
the salts' promise as components in electrolytes – primarily aiming at application in low voltage fluorine-
free aqueous lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs).
Combining ferrocene and iodine results in enhanced thermoelectrochemical (or thermogalvanic) wast... more Combining ferrocene and iodine results in enhanced thermoelectrochemical
(or thermogalvanic) waste heat harvesting abilities,
for both the Seebeck coefficient and the overall power output.
All systems displayed a mixture of ferrocene, ferrocenium, iodine
and triiodide. The observed enhancement correlates with lower
electron-density on the ferrocene; the synergistic improvement
observed for mixtures of substituted ferrocenes and iodine is attributed
to the formation of charge-transfer complexes. Combining
dibutanoylferrocene and iodine resulted in the highest Seebeck
coefficient of 1.67 mV K1.
The electrochemistry of chloride in water-containing hydrophobic ([Emim][NTf2] and [BmPyrr][NTf2]... more The electrochemistry of chloride in water-containing hydrophobic ([Emim][NTf2] and [BmPyrr][NTf2]) and
hydrophilic ([Emim][OAc]) ionic liquids (ILs) has been described in detail for the first time. Cyclic
voltammetric studies at a glassy carbon electrode note the significant effect of ambient water on the electrochemistry
of chloride, with different outcomes based upon the hydrophilicity (c.f. water content) of the hygroscopic
ILs. Added hydroxide highlighted this as a reactive species. Evaluation of chloride, hypochlorite,
chlorite, chlorate and perchlorate electrochemistry (chlorine oxidation states −1, +1, +3, +5 and +7)
was performed. Ultimately, the electrochemically formed chlorine (Cl2) was determined to react with
water or hydroxide to yield higher oxidation state species via oxychloride intermediates (e.g. hypochlorite)
through multiple EC steps, likely resulting in chlorate as the final product.
International Journal of Computational Methods, 2011
The present work involves in determining isotropic and effective pair potential energy of binary ... more The present work involves in determining isotropic and effective pair potential energy of binary gas mixtures of KrXe, KrC 2 H 6 , XeC 2 H 6 , KrC 3 H 8 , and XeC 3 H 8 from thermophysical properties consisting of viscosity and second virial coefficients through inversion method. ...
High Temperatures-High Pressures, Vol. 39 (4), 307–319., Aug 23, 2010
The present work is devoted to applying modified Tao-Mason (mTM) equation of state (EOS)... more The present work is devoted to applying modified Tao-Mason (mTM) equation of state (EOS) to highly associated fluids including water (H 2 O), amonia (NH 3 ), methanol (CH 3 OH), and ethanol (C 2 H 5 OH). In order to simplify the TM EOS, some modifications were carried out. Further, in the present study, new version of the temperature-dependent parameters second virial coefficient (B 2 ) was applied to the mTM. New equations have
been proposed for other parameters appeared in the EOS. The calculations of thermodynamic properties of above-mentioned fluids using mTM cover the ranges from dilute vapor or gas to saturated and compressed liquid phase as well as supercritical region. The thermodynamic properties in questions are density, enthalpy, entropy, heat capacity at constant pressure and constant volume, and also speed of sound. It is found that mTM EOS is capable of predicting thermodynamic properties of associated fluids in vapor and supercritical regions with acceptable accuracies.
Physical Chemistry Chemical Physics, 2019
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Cover: Schematic of a rechargeable battery which contains Mickey-Mouse salt.
Cover: Schematic of a LIB battery, in which the electrolyte contains pseudo-delocalized anion. Fo... more Cover: Schematic of a LIB battery, in which the electrolyte contains pseudo-delocalized anion. Four different anions based on this concept have been depicted. From top left MM26py (1methylpyridinium-2,6-dicarboxylate) & MM3411 (4-(dimethyl(3-sulfonatopropyl) ammonio)butane-1-sulfonate) and bottom row from left MM3311 (3,3'-(dimethylammonio) bis(propane-1-sulfonate)) & MM4411 4,4'-(dimethylammonio)bis(butane-1-sulfonate).
RSC Advances, 2016
Novel fluorine-free salts for aqueous lithium-ion and sodium-ion battery electrolytes.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Physical Chemistry Chemical Physics
The electrolyte salt plays an important role for the overall performance and safety of lithium- a... more The electrolyte salt plays an important role for the overall performance and safety of lithium- and sodium-ion batteries (LIBs and SIBs, respectively). Here, two new lithium and sodium pseudo-delocalized pyridinium...
RSC Adv., 2016
Novel fluorine-free salts for aqueous lithium-ion and sodium-ion battery electrolytes.
Chem. Commun., 2015
We demonstrate that combining two redox couples, in this case ferrocene–ferrocenium and iodide–tr... more We demonstrate that combining two redox couples, in this case ferrocene–ferrocenium and iodide–triiodide, can result in a synergistic enhancement in the electrochemical thermal energy harvesting properties. Electron withdrawing groups on the ferrocene enhance this effect.
High Temperatures-High Pressures
The present work is devoted to applying modified Tao-Mason (mTM) equation of state (EOS) to highl... more The present work is devoted to applying modified Tao-Mason (mTM) equation of state (EOS) to highly associated fluids including water (H 2 O), amonia (NH 3), methanol (CH 3 OH), and ethanol (C 2 H 5 OH). In order to sim-plify the TM EOS, some modifications were carried out. Further, in the present study, new version of the temperature-dependent parameters sec-ond virial coefficient (B 2) was applied to the mTM. New equations have been proposed for other parameters appeared in the EOS. The calculations of thermodynamic properties of above-mentioned fluids using mTM cover the ranges from dilute vapor or gas to saturated and compressed liquid phase as well as supercritical region. The thermodynamic properties in questions are density, enthalpy, entropy, heat capacity at constant pressure and constant volume, and also speed of sound. It is found that mTM EOS is capable of predicting thermodynamic properties of associated fluids in vapor and supercritical regions with acceptable accuracies.
Electrochemistry Communications, 2013
Chemical Communications
Mixing the standard battery salt LiTFSI with various Li-salts of novel pseudo-delocalized organic... more Mixing the standard battery salt LiTFSI with various Li-salts of novel pseudo-delocalized organic anions [N(CH3)2((CH2)nSO3)((CH2)mSO3)]- (MMnm11), results in super-cooled solvent-free liquid electrolytes with glass transition temperatures of ca. 50°C. Synthesis...
Portable electronic devices such as mobile phones, laptops, cameras and electronic vehicles (EVs)... more Portable electronic devices such as mobile phones, laptops, cameras and electronic vehicles (EVs) which contain lithium-ion batteries (LIBs), are indispensable part of our modern society. The safety of conventional electrolytes of LIBs, composed of fluorinated lithium salts and organic solvents is the source of some concerns. While the former is meta-stable at room temperature, quite expensive to synthesis and unsafe in the presence of moisture, the latter have high vapor pressure and are also flammable. Therefore, development of more stable salts and electrolytes are highly desirable, especially in the light of increased use of battery technology in e.g. electric vehicles (EVs). In order to mitigate the challenges with current fluorine containing electrolytes, we set out to develop a new class of safer, fluorine-free anions based on the concept of pseudo-delocalized Mickey MouseTM anions. Their Lithium and sodium salts have been synthesized for the first time, and fully characteriz...
Nowadays lithium-ion batteries (LIBs) are the dominant power sources of portable electronic devic... more Nowadays lithium-ion batteries (LIBs) are the dominant power sources of portable electronic devices such as mobile phones, laptops and cameras. Although recently their applications have extended to areas of electromobility and hybridization of vehicle, cost and safety issues remain as big obstacles for a smoother implementation. One particularly problematic aspect of conventional LIBs is the electrolytes which typically composed of fluorinated lithium salts (e.g. LiPF6) and organic solvents. While the former is meta-stable at room temperature, quite expensive to synthesis and unsafe in the presence of moisture, the latter have high vapor pressure and are also flammable. Therefore, design and development of more stable salts and electrolytes are highly desirable, especially in the light of increased use of battery technology in e.g. electric vehicles (EVs). In order to mitigate the challenges with the current fluorine containing electrolytes, a concerted effort was set out on the syn...
The Journal of Physical Chemistry Letters
A first generation of fluorine-free lithium and sodium salts based on the concept of pseudo-deloc... more A first generation of fluorine-free lithium and sodium salts based on the concept of pseudo-delocalized
anions has been synthesized with both high purity and yield using water as the solvent in the reaction
medium. The salts have been fully characterized by Raman and FT-IR spectroscopies, thermogravimetry,
and X-ray crystallography to reveal both basic properties in terms of thermal stability and solubility as
well as the local, mainly ion–ion interaction dictated, coordination details and by ionic conductivity and
electrochemical stability window measurements as aqueous electrolytes. Together a picture is created of
the salts' promise as components in electrolytes – primarily aiming at application in low voltage fluorine-
free aqueous lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs).
Combining ferrocene and iodine results in enhanced thermoelectrochemical (or thermogalvanic) wast... more Combining ferrocene and iodine results in enhanced thermoelectrochemical
(or thermogalvanic) waste heat harvesting abilities,
for both the Seebeck coefficient and the overall power output.
All systems displayed a mixture of ferrocene, ferrocenium, iodine
and triiodide. The observed enhancement correlates with lower
electron-density on the ferrocene; the synergistic improvement
observed for mixtures of substituted ferrocenes and iodine is attributed
to the formation of charge-transfer complexes. Combining
dibutanoylferrocene and iodine resulted in the highest Seebeck
coefficient of 1.67 mV K1.
The electrochemistry of chloride in water-containing hydrophobic ([Emim][NTf2] and [BmPyrr][NTf2]... more The electrochemistry of chloride in water-containing hydrophobic ([Emim][NTf2] and [BmPyrr][NTf2]) and
hydrophilic ([Emim][OAc]) ionic liquids (ILs) has been described in detail for the first time. Cyclic
voltammetric studies at a glassy carbon electrode note the significant effect of ambient water on the electrochemistry
of chloride, with different outcomes based upon the hydrophilicity (c.f. water content) of the hygroscopic
ILs. Added hydroxide highlighted this as a reactive species. Evaluation of chloride, hypochlorite,
chlorite, chlorate and perchlorate electrochemistry (chlorine oxidation states −1, +1, +3, +5 and +7)
was performed. Ultimately, the electrochemically formed chlorine (Cl2) was determined to react with
water or hydroxide to yield higher oxidation state species via oxychloride intermediates (e.g. hypochlorite)
through multiple EC steps, likely resulting in chlorate as the final product.
International Journal of Computational Methods, 2011
The present work involves in determining isotropic and effective pair potential energy of binary ... more The present work involves in determining isotropic and effective pair potential energy of binary gas mixtures of KrXe, KrC 2 H 6 , XeC 2 H 6 , KrC 3 H 8 , and XeC 3 H 8 from thermophysical properties consisting of viscosity and second virial coefficients through inversion method. ...
High Temperatures-High Pressures, Vol. 39 (4), 307–319., Aug 23, 2010
The present work is devoted to applying modified Tao-Mason (mTM) equation of state (EOS)... more The present work is devoted to applying modified Tao-Mason (mTM) equation of state (EOS) to highly associated fluids including water (H 2 O), amonia (NH 3 ), methanol (CH 3 OH), and ethanol (C 2 H 5 OH). In order to simplify the TM EOS, some modifications were carried out. Further, in the present study, new version of the temperature-dependent parameters second virial coefficient (B 2 ) was applied to the mTM. New equations have
been proposed for other parameters appeared in the EOS. The calculations of thermodynamic properties of above-mentioned fluids using mTM cover the ranges from dilute vapor or gas to saturated and compressed liquid phase as well as supercritical region. The thermodynamic properties in questions are density, enthalpy, entropy, heat capacity at constant pressure and constant volume, and also speed of sound. It is found that mTM EOS is capable of predicting thermodynamic properties of associated fluids in vapor and supercritical regions with acceptable accuracies.