Structure-Transport Relationships in Aqueous Fructose Solutions: A Combined Molecular Dynamics and NMR Diffusion Study.
4 affiliations
- 1School of Sustainable Chemical, Biological, and Materials Engineering, The University of Oklahoma, 100 E. Boyd Street, Norman, Oklahoma73019, United States.
- 2Department of Chemical Engineering, The University of Manchester, Oxford Road, ManchesterM13 9PL, United Kingdom.
- 3Dipartimento di Ingegneria Civile, Chimica, Ambientale e dei Materiali (DICAM), Alma Mater Studiorum─Università di Bologna, Via Terracini, 28, 40131Bologna, Italy.
- 4Materials Science and Engineering Program, The University of Oklahoma, Norman, Oklahoma73019, United States.
Abstract
Fructose is widely used in the food industry and is proposed as a sustainable biomass feedstock for chemical manufacturing. Upon dissolution in water, it undergoes mutarotation into different tautomers, primarily β-d-fructopyranose (68%) and β-d-fructofuranose (22%), as well as into the linear keto d-fructose structure. Although present only in small amounts, the linear tautomer may alter diffusion within aqueous media and porous catalytic materials. To elucidate the structure-transport properties of aqueous solutions containing fructose, molecular dynamics (MD) simulations are combined with nuclear magnetic resonance (NMR) diffusion experiments. Classic MD simulations are conducted at atomistic resolution using three different force fields. The NMR diffusion experiments are conducted in deuterated water to differentiate water from sugar peaks in the experimental signal. When the OPLS-AA force field is implemented, the MD simulated diffusion coefficients, as well as bulk system densities, are consistent with experiments, indicating the atomistic models are realistic. Interrogating the simulation trajectories confirms that fructose molecules aggregate into clusters, which lowers the diffusion coefficients of both fructose and water at high fructose concentration. Modest differences are observed in the mobility of the two cyclic tautomers, even in the presence of the linear counterpart. Such insight into the structure and mobility of fructose in bulk aqueous solutions across a range of concentrations is paramount to understanding several industrial processes, for example those involved in catalytic biomass upgrading technologies.
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BibTeX
@article{phan2026structuretransport,
title = {{Structure-Transport Relationships in Aqueous Fructose Solutions: A Combined Molecular Dynamics and NMR Diffusion Study.}},
author = {San Vo Vinh Phan and Xinyue Zhou and Gabriel D Barbosa and Tran Thi Bao Le and Christopher M A Parlett and Xiaolei Fan and Carmine D'Agostino and Alberto Striolo},
journal = {The journal of physical chemistry. B},
year = {2026},
month = oct,
doi = {10.1021/acs.jpcb.6c04242},
url = {https://europepmc.org/article/MED/42917178},
note = {CC BY},
}
RIS
TY - JOUR
TI - Structure-Transport Relationships in Aqueous Fructose Solutions: A Combined Molecular Dynamics and NMR Diffusion Study.
AU - San Vo Vinh Phan
AU - Xinyue Zhou
AU - Gabriel D Barbosa
AU - Tran Thi Bao Le
AU - Christopher M A Parlett
AU - Xiaolei Fan
AU - Carmine D'Agostino
AU - Alberto Striolo
PY - 2026
DA - 2026/10/01
JO - The journal of physical chemistry. B
DO - 10.1021/acs.jpcb.6c04242
UR - https://europepmc.org/article/MED/42917178
AB - Fructose is widely used in the food industry and is proposed as a sustainable biomass feedstock for chemical manufacturing. Upon dissolution in water, it undergoes mutarotation into different tautomers, primarily β-d-fructopyranose (68%) and β-d-fructofuranose (22%), as well as into the linear keto d-fructose structure. Although present only in small amounts, the linear tautomer may alter diffusion within aqueous media and porous catalytic materials. To elucidate the structure-transport properties of aqueous solutions containing fructose, molecular dynamics (MD) simulations are combined with nuclear magnetic resonance (NMR) diffusion experiments. Classic MD simulations are conducted at atomistic resolution using three different force fields. The NMR diffusion experiments are conducted in deuterated water to differentiate water from sugar peaks in the experimental signal. When the OPLS-AA force field is implemented, the MD simulated diffusion coefficients, as well as bulk system densities, are consistent with experiments, indicating the atomistic models are realistic. Interrogating the simulation trajectories confirms that fructose molecules aggregate into clusters, which lowers the diffusion coefficients of both fructose and water at high fructose concentration. Modest differences are observed in the mobility of the two cyclic tautomers, even in the presence of the linear counterpart. Such insight into the structure and mobility of fructose in bulk aqueous solutions across a range of concentrations is paramount to understanding several industrial processes, for example those involved in catalytic biomass upgrading technologies.
SN - 1520-6106
SN - 1520-5207
ER -