About

Francisco Hung is an Associate Professor of Chemical Engineering at Northeastern University, who joined the department in Fall 2016. His primary research focus is on computer simulation, including molecular modeling and process simulation, of interfaces and mixtures relevant to separations, energy storage, healthcare, development of nano/bio-materials, and environmental chemistry. His research interests encompass ionic liquids and deep eutectic solvents, nanoporous materials, hydrophobins, liposomes, biomaterials, crystal nucleation, organics in environmental interfaces, and liquid crystalline systems. Dr. Hung has held faculty positions at Louisiana State University and Universidad Simón Bolívar in Venezuela, and has been recognized with awards such as the NSF CAREER Award and the Ralph Powe Award. His work includes significant contributions to understanding molecular interactions and processes in various chemical engineering applications.

Research topics

• Organic chemistry
• Chemistry
• Thermodynamics
• Materials science
• Physics
• Composite material
• Inorganic chemistry
• Chemical engineering
• Biochemistry
• Metallurgy
• Computational chemistry
• Biophysics
• Crystallography

Selected publications

• Effects of Lipid Headgroups on the Mechanical Properties and In Vitro Cellular Internalization of Liposomes

  Langmuir · 2025-01-21 · 6 citations

  articleOpen accessSenior author

  values, we presumed that the mechanical properties, possibly in combination with the higher negative surface charges in L-DOPC/DSPA and differences in effective liposome diameters and diffusivities, contributed to these observations.

  PublisherDOI

• BPS2025 - Scaling the mucosal hydrogel: A tractable atomistic model to study MUC2 structure-dynamics

  Biophysical Journal · 2025-02-01

  article
  PublisherDOI

• Effects of Lipid Headgroups on the Mechanical Properties and In Vitro Cellular Internalization of Liposomes

  ChemRxiv · 2024-12-31

  preprintOpen accessSenior author

  We performed all-atom and coarse-grained simulations of lipid bilayers mixtures of the unsaturated lipid DOPC, with saturated lipids having the same 18-carbon acyl tails and different headgroups, to understand their mechanical properties. The secondary lipids were DSPG, DSPA, DSPS, DSPC and DSPE. The DOPC:DSPG system with 65:35 molar ratio was the softest, with area compressibility modulus KA ~22% smaller than the pure DOPC value. Raising the mole% of DOPC leads to increases in KA, yet at any given composition the KA trend is DSPG <DSPA <DSPS <DSPC <DSPE. Lipid-lipid interactions are weaker in DOPC:DSPG mixtures and stronger in DSPE systems. The head and phosphate groups of the secondary lipids DSPG, DSPA and DSPS interact strongly with salt ions. Adding secondary lipids lead to DOPC having more ordered acyl tails relative to pure DOPC systems. No evidence of phase separation or inhomogeneities was observed in our simulations. We synthesized three liposomal formulations, L-DOPC (pure DOPC), and L-DOPC/DSPG and L-DOPC/DSPA, both with 15 mol% of secondary lipid. L-DOPC/DSPA had approximately 3- and 2-times higher in vitro internalization by normal epithelial (EpH4-Ev) and metastatic breast cancer (4T1) cells, compared with L-DOPC. The uptake of L-DOPC/DSPG by EpH4-Ev cells was almost 2-fold compared to L-DOPC, but both liposomes had similar uptakes by cancer cells. As L-DOPC/DSPG and L-DOPC/DSPA have similar KA values, we presumed that the mechanical properties, possibly in combination with higher negative surface charges in L-DOPC/DSPA and differences in effective liposome diameters and diffusivities, contributed to these observations.

  PublisherOA PDFDOI

• Understanding the Mechanical Properties of Ultra-Deformable Liposomes Using Molecular Dynamics Simulations

  ChemRxiv · 2023-09-20 · 2 citations

  preprintOpen accessSenior author

  Improving drug delivery efficiency to solid tumor sites is a central challenge in anti-cancer therapeutic research. Our previous experimental study (Guo et al., Nat. Commun. 2018, 9, 130) showed that soft, elastic liposomes had increased uptake and accumulation in cancer cells and tumors in vitro and in vivo respectively, relative to rigid particles. As a first step towards understanding how liposomes’ molecular structure and composition modulates their elasticity, we performed all-atom and coarse-grained classical molecular dynamics (MD) simulations of lipid bilayers formed by mixing a long-tailed, unsaturated phospholipid with a short-tailed saturated lipid with the same head group. The former type of phospholipids considered were 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) and 1,2-dipalmitoleoyl-sn-glycero-3-phosphocholine (termed here DPMPC). The shorter saturated lipids examined were 1,2-diheptanoyl-sn-glycero-3-phosphocholine (DHPC), 1,2-didecanoyl-sn-glycero-3-phosphocholine (DDPC), 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC), and 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC). Several lipid concentrations and surface tensions were considered. Our results show that DOPC or DPMPC systems having 25-35 mol% of the shortest lipids DHPC or DDPC are the least rigid, having area compressibility moduli KA that are ~10% smaller than the values observed in pure DOPC or DPMPC bilayers. These results agree with experimental measurements of the stretching modulus and lysis tension in liposomes with the same compositions. These systems also have lower areas per lipid, form more uneven x-y interfaces with water, the tails of both primary and secondary lipids are more disordered, and the terminal methyl groups in the tails of the long lipids DOPC or DPMPC wriggle more in the vertical direction, compared to pure DOPC or DPMPC bilayers or their mixtures with the longer saturated lipids DLPC or DMPC. These observations confirm our hypothesis that adding increasing concentrations of the short unsaturated lipids DHPC or DDPC to DOPC or DPMPC bilayers, alters lipid packing and thus make the resulting liposomes more elastic and less rigid. No formation of lipid nanodomains was noted in our simulations, and no clear trends were observed in the lateral diffusivities of the lipids as concentration, type of secondary lipid and surface tension were varied.

  PublisherOA PDFDOI

• Molecular simulation of confined ethaline‐based deep eutectic solvents for separations of carbon dioxide from methane

  AIChE Journal · 2023-03-30 · 8 citations

  articleOpen accessSenior authorCorresponding

  Abstract Classical molecular dynamics (MD) simulations were used to study the separation of carbon dioxide from methane by three formulations of the deep eutectic solvent (DES) ethaline (choline chloride: ethylene glycol at 1:2, 1:4, and 1:8 molar ratios), confined inside graphite and titania (rutile) slit pores of two different pore widths, 2 and 5 nm. In addition, equivalent DES systems in the bulk were studied, which can also be viewed as a model supported DES membrane with μm‐sized pores. Our results indicate that variations in the ratio of ethylene glycol, which in turn affect the interactions of all DES species with the gas molecules and the different pore walls, plus confinement effects resulting from varying the pore sizes, can affect the gas separation performance of these systems in complex ways. The highest permselectivities (~20), computed as the product of the diffusivity and solubility selectivities, are observed for 1:2 ethaline in a 5 nm graphite pore, followed by the 1:4 DES in a 5 nm graphite pore, 1:2 ethaline in a 2 nm graphite pore, and the 1:8 bulk DES. In bulk systems, all three selectivities reach their highest values for 1:8 ethaline. When the DESs are confined in the nanopores, the solubility selectivity for most systems improves compared to the equivalent bulk systems, with the graphite pores having the largest solubility selectivities for any given ethylene glycol ratio. In contrast, the diffusivity selectivities in confined systems tend to be similar to the values observed in the bulk DESs. Interaction energies and local density profiles were used to rationalize absorption and diffusivity of gases in our systems. Confining ethaline in graphite and rutile nanopores tends to weaken the CO 2 ‐ethylene glycol and CO 2 ‐cation interactions compared to the values observed in equivalent bulk ethaline systems, which also affect the local density profiles. Our results confirm that variations in ethylene glycol ratio, pore size, and pore wall material can lead to significant changes in gas separation performance. Other porous matrices, for example, nanoporous polymer formulations and graphene oxides, should be considered in follow‐up studies as they may lead to significant improvements in gas separation performance as compared to the bulk DES.

  PublisherOA PDFDOI

• Integration of an LPAR1 Antagonist into Liposomes Enhances Their Internalization and Tumor Accumulation in an Animal Model of Human Metastatic Breast Cancer

  Molecular Pharmaceutics · 2023-10-16 · 6 citations

  articleOpen access

  Lysophosphatidic acid receptor 1 (LPAR1) is elevated in breast cancer. The deregulation of LPAR1, including the function and level of expression, is linked to cancer initiation, progression, and metastasis. LPAR1 antagonists, AM095 or Ki16425, may be effective therapeutic molecules, yet their limited water solubility hinders in vivo delivery. In this study, we report on the synthesis of two liposomal formulations incorporating AM095 or Ki16425, embedded within the lipid bilayer, as targeted nanocarriers for metastatic breast cancer (MBC). The data show that the Ki16425 liposomal formulation exhibited a 50% increase in internalization by MBC mouse epithelial cells (4T1) and a 100% increase in tumor accumulation in a mouse model of MBC compared with that of a blank liposomal formulation (control). At the same time, normal mouse epithelial cells (EpH-4Ev) internalized the Ki16425 liposomal formulation 25% lesser than the control formulation. Molecular dynamics simulations show that the integration of AM095 or Ki16425 modified the physical and mechanical properties of the lipid bilayer, making it more flexible in these liposomal formulations compared with liposomes without drug. The incorporation of an LPAR1 antagonist within a liposomal drug delivery system represents a viable therapeutic approach for targeting the LPA-LPAR1 axis, which may hinder the progression of MBC.

  PublisherDOI

• Understanding the Mechanical Properties of Ultradeformable Liposomes Using Molecular Dynamics Simulations

  The Journal of Physical Chemistry B · 2023 · 10 citations

  Senior authorCorresponding
  • Chemistry
  • Biophysics
  • Crystallography

  interfaces with water, the tails of both primary and secondary lipids are more disordered, and the terminal methyl groups in the tails of the long lipid DOPC or DPMPC wriggle more in the vertical direction, compared to pure DOPC or DPMPC bilayers or their mixtures with the longer saturated lipid DLPC or DMPC. These observations confirm our hypothesis that adding increasing concentrations of the short unsaturated lipid DHPC or DDPC to DOPC or DPMPC bilayers alters lipid packing and thus makes the resulting liposomes more elastic and less rigid. No formation of lipid nanodomains was noted in our simulations, and no clear trends were observed in the lateral diffusivities of the lipids as the concentration, type of secondary lipid, and surface tension were varied.

  PublisherDOI

• Molecular simulation of confined ethaline-based deep eutectic solvents for separations of carbon dioxide from methane

  2022-12-14

  preprintOpen accessSenior author

  Classical molecular dynamics simulations were used to study the separation of carbon dioxide from methane by three formulations of the deep eutectic solvent (DES) ethaline (choline chloride: ethylene glycol at 1:2, 1:4 and 1:8 molar ratios), in the bulk and confined inside carbon and titania slit pores of two different pore widths, 2 nm and 5 nm. The highest permselectivities (~20) are observed for 1:2 ethaline in a 5 nm carbon pore, followed by the 1:4 DES in a 5 nm graphite pore, 1:2 ethaline in a 2 nm carbon pore and the 1:8 bulk DES. Our results indicate that variations in the ratio of ethylene glycol, which in turn affect the interactions of all DES species with the gas molecules and the different pore walls, plus confinement effects resulting from varying the pore sizes, can affect the gas separation performance of these systems in complex ways.

  PublisherOA PDFDOI

• Development of a MARTINI Coarse-Grained Model of the Rosette Nanotubes

  ChemRxiv · 2022-06-20

  preprintOpen access

  A significant challenge in healthcare is providing effective treatments with minimal side effects. This is particularly true in chemotherapies, where side effects can range from nausea to chemo-induced seizures. As a result, the area of nanotechnology can provide targeted drug delivery systems to boost the efficacy of the drugs and potentially minimize the side effects for more personalized treatment. To develop these systems, building models can complement experiments and provide guidance on which systems could be more effective to reduce research and development costs and potentially speed up the process. In this paper, the first-of-its-kind coarse-grained MARTINI v2.2 model of a biocompatible rosette nanotube was developed, tested, and compared to previ- ous simulation and experimental work. The coarse-grained model structure was in good agreement with the all-atom structure based on the nanotube characterizations performed (eg. axial rise was approximately 0.39 nm, which is close to experimen- tal values). However, more optimization is needed, especially for when the RNT is functionalized.

  PublisherOA PDFDOI

• Carbonized metal-organic framework cathodes for secondary lithium-bromine batteries

  Journal of Power Sources · 2021 · 18 citations

  • Materials science
  • Chemical engineering
  • Inorganic chemistry

  Secondary lithium-bromine (Li–Br2) batteries offer cell potentials near 4 V and storage capacities over 1200 Whkg−1-LiBr. Here, we demonstrate Li–Br2 cells with two types of carbonized metal-organic frameworks (MOFs). Carbonized MIL-53(Al) electrodes show capacities of 224 mAhg−1 LiBr (at 3.4 V) and 72% capacity retention after 100 cycles, while carbonized ZIF-8 electrodes show specific capacities of 273 mAhg−1 LiBr and 88% capacity retention over 100 cycles at 1C (at 3.4 V). Surface characterization (XPS, EDS) and porosimetry indicate that the ZIF-8 derived MOF electrodes are heavily microporous with heteroatom (C–N) doping. The increased capacity and reversibility of ZIF-8 derived carbon during cyclic voltammetry and cycling measurements is ascribed to higher LiBr loadings, enhanced bromine trapping and adsorption due to the electrode microporosity and heteroatom bonding.

  PublisherDOI

Recent grants

• CAREER: Molecular modeling of solidification of nanoconfined ionic liquids

  NSF · $400k · 2013–2016

• CAREER: Molecular modeling of solidification of nanoconfined ionic liquids

  NSF · $201k · 2016–2019

Frequent coauthors

• Benoît Coasne

  Institut Laue-Langevin

  31 shared

• Keith E. Gubbins

  North Carolina State University

  25 shared

• Małgorzata Śliwińska-Bartkowiak

  14 shared

• Thilanga P. Liyana-Arachchi

  Gainesville Obstetrics & Gynecology

  14 shared

• Joshua Monk

  12 shared

• Kalliat T. Valsaraj

  Louisiana State University

  12 shared

• Flor R. Siperstein

  University of Manchester

  11 shared

• Xiaoxia He

  Tsinghua University

  9 shared

Labs

• Northeastern University College of Engineering - Francisco Hung LabPI

Education

• PhD, Chemical Engineering, Chemical and Biomolecular Engineering

  North Carolina State University

  2005

• MS, Chemical Engineering

  Universidad Simón Bolivar

  1999

• BS, Chemical Engineering

  Universidad Simón Bolivar

  1996

Awards & honors

• 2022 Faculty Award, Society of Asian Scientists and Engineer…
• 2018 Richard Sioui Teaching Award in Chemical Engineering, N…
• 2014 Rainmaker Award, Emerging Scholar in STEM, Louisiana St…
• 2013 CAREER Award, National Science Foundation
• 2008 Ralph Powe Award, Oak Ridge Associated Universities