The Experts below are selected from a list of 294 Experts worldwide ranked by ideXlab platform
Jeffrey J. Potoff - One of the best experts on this subject based on the ideXlab platform.
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application of trappe ua force field for determination of vapor liquid equilibria of Carboxylate Esters
Fluid Phase Equilibria, 2006Co-Authors: Ganesh Kamath, Jason Robinson, Jeffrey J. PotoffAbstract:Abstract The transferability of Lennard–Jones parameters in the united-atom force field known as “transferable potentials for phase equilibria” (TraPPE-UA) is assessed through vapor–liquid equilibria calculations performed on Carboxylate Esters. In the TraPPE-UA force field, non-bonded interactions are governed by a Lennard–Jones plus fixed point charge functional form. Partial charges are borrowed from the optimized potentials for liquid simulations (OPLS) force field [Briggs, Nguyen, Jorgensen, J. Phys. Chem. 95 (1991) 3315]. No reparameterization of pseudo-atoms occurs in this work. Instead, the molecules of interest are built from pseudo-atoms parameterized in previous installments of the TraPPE-UA force field. Configurational-bias Monte Carlo simulations in the grand canonical ensemble, combined with histogram-reweighing techniques, are used to determine the vapor–liquid coexistence curves, vapor pressures and critical points of the Esters methyl acetate, ethyl acetate, methyl propionate and vinyl acetate. Pressure-composition diagrams are calculated for methyl acetate + ethyl acetate at 313.15 K and methyl acetate + methanol at 323.15 K. Average deviations in the saturated liquid densities and critical temperatures from experiment vary from 1.8% (methyl acetate) to 4.2% (vinyl acetate), while the critical densities for all four Esters are predicted to within 0.8%. The pressure-composition diagrams for methyl acetate + ethyl acetate and methyl acetate + methanol agree qualitatively with experiment, but quantitative differences exist due to the overprediction of the pure component vapor pressures. For the methyl acetate + methanol system the predicted azeotropic composition of x AcOMe = 0.66 is in good agreement with the experimental value of x AcOMe expt = 0.65 . Analysis of the microstructure of the methyl acetate + methanol mixture shows that the addition of methyl acetate has little effect on the self-association of methanol molecules through hydrogen bonding.
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Application of TraPPE-UA force field for determination of vapor–liquid equilibria of Carboxylate Esters
Fluid Phase Equilibria, 2006Co-Authors: Ganesh Kamath, Jason Robinson, Jeffrey J. PotoffAbstract:Abstract The transferability of Lennard–Jones parameters in the united-atom force field known as “transferable potentials for phase equilibria” (TraPPE-UA) is assessed through vapor–liquid equilibria calculations performed on Carboxylate Esters. In the TraPPE-UA force field, non-bonded interactions are governed by a Lennard–Jones plus fixed point charge functional form. Partial charges are borrowed from the optimized potentials for liquid simulations (OPLS) force field [Briggs, Nguyen, Jorgensen, J. Phys. Chem. 95 (1991) 3315]. No reparameterization of pseudo-atoms occurs in this work. Instead, the molecules of interest are built from pseudo-atoms parameterized in previous installments of the TraPPE-UA force field. Configurational-bias Monte Carlo simulations in the grand canonical ensemble, combined with histogram-reweighing techniques, are used to determine the vapor–liquid coexistence curves, vapor pressures and critical points of the Esters methyl acetate, ethyl acetate, methyl propionate and vinyl acetate. Pressure-composition diagrams are calculated for methyl acetate + ethyl acetate at 313.15 K and methyl acetate + methanol at 323.15 K. Average deviations in the saturated liquid densities and critical temperatures from experiment vary from 1.8% (methyl acetate) to 4.2% (vinyl acetate), while the critical densities for all four Esters are predicted to within 0.8%. The pressure-composition diagrams for methyl acetate + ethyl acetate and methyl acetate + methanol agree qualitatively with experiment, but quantitative differences exist due to the overprediction of the pure component vapor pressures. For the methyl acetate + methanol system the predicted azeotropic composition of x AcOMe = 0.66 is in good agreement with the experimental value of x AcOMe expt = 0.65 . Analysis of the microstructure of the methyl acetate + methanol mixture shows that the addition of methyl acetate has little effect on the self-association of methanol molecules through hydrogen bonding.
Szymon Buda - One of the best experts on this subject based on the ideXlab platform.
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Intramolecular Tandem Seleno-Michael/Aldol Reaction: A Simple Route to Hydroxy Cyclo-1-ene-1-Carboxylate Esters.
The Journal of organic chemistry, 2018Co-Authors: Piotr Banachowicz, Jacek Mlynarski, Szymon BudaAbstract:Intramolecular tandem seleno-Michael/aldol reaction followed by an oxidation-elimination process can be an efficient tool for the construction of hydroxy cyclo-1-ene-1-Carboxylate Esters from oxo-α,β-unsaturated Esters. Generation of lithium selenolate from elemental selenium and n-BuLi provides a simple and efficient one-pot access to cyclic endo-Morita-Baylis-Hillman adducts.
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intramolecular tandem seleno michael aldol reaction a simple route to hydroxy cyclo 1 ene 1 Carboxylate Esters
Journal of Organic Chemistry, 2018Co-Authors: Piotr Banachowicz, Jacek Mlynarski, Szymon BudaAbstract:Intramolecular tandem seleno-Michael/aldol reaction followed by an oxidation-elimination process can be an efficient tool for the construction of hydroxy cyclo-1-ene-1-Carboxylate Esters from oxo-α,β-unsaturated Esters. Generation of lithium selenolate from elemental selenium and n-BuLi provides a simple and efficient one-pot access to cyclic endo-Morita-Baylis-Hillman adducts.
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Intramolecular Tandem Seleno-Michael/Aldol Reaction: A Simple Route to Hydroxy Cyclo-1-ene-1-Carboxylate Esters
2018Co-Authors: Piotr Banachowicz, Jacek Mlynarski, Szymon BudaAbstract:Intramolecular tandem seleno-Michael/aldol reaction followed by an oxidation–elimination process can be an efficient tool for the construction of hydroxy cyclo-1-ene-1-Carboxylate Esters from oxo-α,β-unsaturated Esters. Generation of lithium selenolate from elemental selenium and n-BuLi provides a simple and efficient one-pot access to cyclic endo-Morita–Baylis–Hillman adducts
Ganesh Kamath - One of the best experts on this subject based on the ideXlab platform.
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application of trappe ua force field for determination of vapor liquid equilibria of Carboxylate Esters
Fluid Phase Equilibria, 2006Co-Authors: Ganesh Kamath, Jason Robinson, Jeffrey J. PotoffAbstract:Abstract The transferability of Lennard–Jones parameters in the united-atom force field known as “transferable potentials for phase equilibria” (TraPPE-UA) is assessed through vapor–liquid equilibria calculations performed on Carboxylate Esters. In the TraPPE-UA force field, non-bonded interactions are governed by a Lennard–Jones plus fixed point charge functional form. Partial charges are borrowed from the optimized potentials for liquid simulations (OPLS) force field [Briggs, Nguyen, Jorgensen, J. Phys. Chem. 95 (1991) 3315]. No reparameterization of pseudo-atoms occurs in this work. Instead, the molecules of interest are built from pseudo-atoms parameterized in previous installments of the TraPPE-UA force field. Configurational-bias Monte Carlo simulations in the grand canonical ensemble, combined with histogram-reweighing techniques, are used to determine the vapor–liquid coexistence curves, vapor pressures and critical points of the Esters methyl acetate, ethyl acetate, methyl propionate and vinyl acetate. Pressure-composition diagrams are calculated for methyl acetate + ethyl acetate at 313.15 K and methyl acetate + methanol at 323.15 K. Average deviations in the saturated liquid densities and critical temperatures from experiment vary from 1.8% (methyl acetate) to 4.2% (vinyl acetate), while the critical densities for all four Esters are predicted to within 0.8%. The pressure-composition diagrams for methyl acetate + ethyl acetate and methyl acetate + methanol agree qualitatively with experiment, but quantitative differences exist due to the overprediction of the pure component vapor pressures. For the methyl acetate + methanol system the predicted azeotropic composition of x AcOMe = 0.66 is in good agreement with the experimental value of x AcOMe expt = 0.65 . Analysis of the microstructure of the methyl acetate + methanol mixture shows that the addition of methyl acetate has little effect on the self-association of methanol molecules through hydrogen bonding.
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Application of TraPPE-UA force field for determination of vapor–liquid equilibria of Carboxylate Esters
Fluid Phase Equilibria, 2006Co-Authors: Ganesh Kamath, Jason Robinson, Jeffrey J. PotoffAbstract:Abstract The transferability of Lennard–Jones parameters in the united-atom force field known as “transferable potentials for phase equilibria” (TraPPE-UA) is assessed through vapor–liquid equilibria calculations performed on Carboxylate Esters. In the TraPPE-UA force field, non-bonded interactions are governed by a Lennard–Jones plus fixed point charge functional form. Partial charges are borrowed from the optimized potentials for liquid simulations (OPLS) force field [Briggs, Nguyen, Jorgensen, J. Phys. Chem. 95 (1991) 3315]. No reparameterization of pseudo-atoms occurs in this work. Instead, the molecules of interest are built from pseudo-atoms parameterized in previous installments of the TraPPE-UA force field. Configurational-bias Monte Carlo simulations in the grand canonical ensemble, combined with histogram-reweighing techniques, are used to determine the vapor–liquid coexistence curves, vapor pressures and critical points of the Esters methyl acetate, ethyl acetate, methyl propionate and vinyl acetate. Pressure-composition diagrams are calculated for methyl acetate + ethyl acetate at 313.15 K and methyl acetate + methanol at 323.15 K. Average deviations in the saturated liquid densities and critical temperatures from experiment vary from 1.8% (methyl acetate) to 4.2% (vinyl acetate), while the critical densities for all four Esters are predicted to within 0.8%. The pressure-composition diagrams for methyl acetate + ethyl acetate and methyl acetate + methanol agree qualitatively with experiment, but quantitative differences exist due to the overprediction of the pure component vapor pressures. For the methyl acetate + methanol system the predicted azeotropic composition of x AcOMe = 0.66 is in good agreement with the experimental value of x AcOMe expt = 0.65 . Analysis of the microstructure of the methyl acetate + methanol mixture shows that the addition of methyl acetate has little effect on the self-association of methanol molecules through hydrogen bonding.
Piotr Banachowicz - One of the best experts on this subject based on the ideXlab platform.
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Intramolecular Tandem Seleno-Michael/Aldol Reaction: A Simple Route to Hydroxy Cyclo-1-ene-1-Carboxylate Esters.
The Journal of organic chemistry, 2018Co-Authors: Piotr Banachowicz, Jacek Mlynarski, Szymon BudaAbstract:Intramolecular tandem seleno-Michael/aldol reaction followed by an oxidation-elimination process can be an efficient tool for the construction of hydroxy cyclo-1-ene-1-Carboxylate Esters from oxo-α,β-unsaturated Esters. Generation of lithium selenolate from elemental selenium and n-BuLi provides a simple and efficient one-pot access to cyclic endo-Morita-Baylis-Hillman adducts.
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intramolecular tandem seleno michael aldol reaction a simple route to hydroxy cyclo 1 ene 1 Carboxylate Esters
Journal of Organic Chemistry, 2018Co-Authors: Piotr Banachowicz, Jacek Mlynarski, Szymon BudaAbstract:Intramolecular tandem seleno-Michael/aldol reaction followed by an oxidation-elimination process can be an efficient tool for the construction of hydroxy cyclo-1-ene-1-Carboxylate Esters from oxo-α,β-unsaturated Esters. Generation of lithium selenolate from elemental selenium and n-BuLi provides a simple and efficient one-pot access to cyclic endo-Morita-Baylis-Hillman adducts.
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Intramolecular Tandem Seleno-Michael/Aldol Reaction: A Simple Route to Hydroxy Cyclo-1-ene-1-Carboxylate Esters
2018Co-Authors: Piotr Banachowicz, Jacek Mlynarski, Szymon BudaAbstract:Intramolecular tandem seleno-Michael/aldol reaction followed by an oxidation–elimination process can be an efficient tool for the construction of hydroxy cyclo-1-ene-1-Carboxylate Esters from oxo-α,β-unsaturated Esters. Generation of lithium selenolate from elemental selenium and n-BuLi provides a simple and efficient one-pot access to cyclic endo-Morita–Baylis–Hillman adducts
Jason Robinson - One of the best experts on this subject based on the ideXlab platform.
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application of trappe ua force field for determination of vapor liquid equilibria of Carboxylate Esters
Fluid Phase Equilibria, 2006Co-Authors: Ganesh Kamath, Jason Robinson, Jeffrey J. PotoffAbstract:Abstract The transferability of Lennard–Jones parameters in the united-atom force field known as “transferable potentials for phase equilibria” (TraPPE-UA) is assessed through vapor–liquid equilibria calculations performed on Carboxylate Esters. In the TraPPE-UA force field, non-bonded interactions are governed by a Lennard–Jones plus fixed point charge functional form. Partial charges are borrowed from the optimized potentials for liquid simulations (OPLS) force field [Briggs, Nguyen, Jorgensen, J. Phys. Chem. 95 (1991) 3315]. No reparameterization of pseudo-atoms occurs in this work. Instead, the molecules of interest are built from pseudo-atoms parameterized in previous installments of the TraPPE-UA force field. Configurational-bias Monte Carlo simulations in the grand canonical ensemble, combined with histogram-reweighing techniques, are used to determine the vapor–liquid coexistence curves, vapor pressures and critical points of the Esters methyl acetate, ethyl acetate, methyl propionate and vinyl acetate. Pressure-composition diagrams are calculated for methyl acetate + ethyl acetate at 313.15 K and methyl acetate + methanol at 323.15 K. Average deviations in the saturated liquid densities and critical temperatures from experiment vary from 1.8% (methyl acetate) to 4.2% (vinyl acetate), while the critical densities for all four Esters are predicted to within 0.8%. The pressure-composition diagrams for methyl acetate + ethyl acetate and methyl acetate + methanol agree qualitatively with experiment, but quantitative differences exist due to the overprediction of the pure component vapor pressures. For the methyl acetate + methanol system the predicted azeotropic composition of x AcOMe = 0.66 is in good agreement with the experimental value of x AcOMe expt = 0.65 . Analysis of the microstructure of the methyl acetate + methanol mixture shows that the addition of methyl acetate has little effect on the self-association of methanol molecules through hydrogen bonding.
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Application of TraPPE-UA force field for determination of vapor–liquid equilibria of Carboxylate Esters
Fluid Phase Equilibria, 2006Co-Authors: Ganesh Kamath, Jason Robinson, Jeffrey J. PotoffAbstract:Abstract The transferability of Lennard–Jones parameters in the united-atom force field known as “transferable potentials for phase equilibria” (TraPPE-UA) is assessed through vapor–liquid equilibria calculations performed on Carboxylate Esters. In the TraPPE-UA force field, non-bonded interactions are governed by a Lennard–Jones plus fixed point charge functional form. Partial charges are borrowed from the optimized potentials for liquid simulations (OPLS) force field [Briggs, Nguyen, Jorgensen, J. Phys. Chem. 95 (1991) 3315]. No reparameterization of pseudo-atoms occurs in this work. Instead, the molecules of interest are built from pseudo-atoms parameterized in previous installments of the TraPPE-UA force field. Configurational-bias Monte Carlo simulations in the grand canonical ensemble, combined with histogram-reweighing techniques, are used to determine the vapor–liquid coexistence curves, vapor pressures and critical points of the Esters methyl acetate, ethyl acetate, methyl propionate and vinyl acetate. Pressure-composition diagrams are calculated for methyl acetate + ethyl acetate at 313.15 K and methyl acetate + methanol at 323.15 K. Average deviations in the saturated liquid densities and critical temperatures from experiment vary from 1.8% (methyl acetate) to 4.2% (vinyl acetate), while the critical densities for all four Esters are predicted to within 0.8%. The pressure-composition diagrams for methyl acetate + ethyl acetate and methyl acetate + methanol agree qualitatively with experiment, but quantitative differences exist due to the overprediction of the pure component vapor pressures. For the methyl acetate + methanol system the predicted azeotropic composition of x AcOMe = 0.66 is in good agreement with the experimental value of x AcOMe expt = 0.65 . Analysis of the microstructure of the methyl acetate + methanol mixture shows that the addition of methyl acetate has little effect on the self-association of methanol molecules through hydrogen bonding.