Jingjie Yeo | Cornell University (original) (raw)

Papers by Jingjie Yeo

ACS Biomaterials Science & Engineering, Aug 31, 2023

Biofilms pose significant problems for engineers in diverse fields, such as marine science, bioen... more Biofilms pose significant problems for engineers in diverse fields, such as marine science, bioenergy, and biomedicine, where effective biofilm control is a long-term goal. The adhesion and surface mechanics of biofilms play crucial roles in generating and removing biofilm. Designing customized nanosurfaces with different surface topologies can alter the adhesive properties to remove biofilms more easily and greatly improve long-term biofilm control. To rapidly design such topologies, we employ individual-based modeling and Bayesian optimization to automate the design process and generate different active surfaces for effective biofilm removal. Our framework successfully generated optimized functional nanosurfaces for improved biofilm removal through applied shear and vibration. Densely distributed short pillar topography is the optimal geometry to prevent biofilm formation. Under fluidic shearing, the optimal topography is to sparsely distribute tall, slim, pillar-like structures. When subjected to either vertical or lateral vibrations, thick trapezoidal cones are found to be optimal. Optimizing the vibrational loading indicates a small vibration magnitude with relatively low frequencies is more efficient in removing biofilm. Our results provide insights into various engineering fields that require surface-mediated biofilm control. Our framework can also be applied to more general materials design and optimization.

Journal of Materials Chemistry B

Three effects govern SELP's thermo- and ion-responsiveness to external stimuli: (1) each chai... more Three effects govern SELP's thermo- and ion-responsiveness to external stimuli: (1) each chain's inverse temperature transition, (2) intrachain geometry restraints due to aggregation, and (3) intermolecular electrostatic interactions.

Challenges in Mechanics of Time Dependent Materials, Mechanics of Biological Systems and Materials & Micro-and Nanomechanics, Volume 2, 2021

Journal of Non-Crystalline Solids, 2022

Journal of Non-Crystalline Solids, 2021

Advanced Intelligent Systems, 2021

The latest industrial revolution, Industry 4.0, is driven by the emergence of digital manufacturi... more The latest industrial revolution, Industry 4.0, is driven by the emergence of digital manufacturing and, most notably, additive manufacturing (AM) technologies. The simultaneous material and structure forming in AM broadens the material and structural design space. This expanded design space holds a great potential in creating improved engineering materials and products that attract growing interests from both academia and industry. A major aspect of this growing interest is reflected in the increased adaptation of data‐driven tools that accelerate the exploration of the vast design space in AM. Herein, the integration of data‐driven tools in various aspects of AM is reviewed, from materials design in AM (i.e., homogeneous and composite material design) to structure design for AM (i.e., topology optimization). The optimization of AM tool path using machine learning for producing best‐quality AM products with optimal material and structure is also discussed. Finally, the perspectives on the future development of holistically integrated frameworks of AM and data‐driven methods are provided.

Advanced Intelligent Systems, 2021

The additive manufacturing (AM) industry is rapidly developing and expanding, thereby becoming an... more The additive manufacturing (AM) industry is rapidly developing and expanding, thereby becoming an important and integral component of the digital revolution in manufacturing practices. While the engineering aspects of AM are under intensive research, there still remain many chances to strengthen the sustainability of additive manufacturing (SAM). Cogently increasing the AM community's attention to SAM is vital for developing the AM industry sustainably from the bottom up. The digital nature of AM provides new opportunities for acquiring, storing, and utilizing data to strengthen SAM through data‐driven approaches. Herein, spotlight on SAM is shone upon and it is placed on a more concrete footing. The corresponding advances in data‐driven methods that can strengthen SAM are featured, such as optimizing designs for AM, reducing material waste, and developing databases. How the AM workforce can be developed and grown as a collaboration between the industry, government, and academia to extensively harness the full potential of AM as well as mitigate its adversarial social impact is discussed. Finally, several critical digital techniques that have the potential to further strengthen SAM in the factory of the future, including hybrid manufacturing, Internet of Things, and machine learning and artificial intelligence, are highlighted.

Electrochimica Acta, 2021

Chemical Communications, 2021

Gly mutations in the 1022nd site led to increased stable short β-structures with new H-bonds, the... more Gly mutations in the 1022nd site led to increased stable short β-structures with new H-bonds, thereby stiffness, whereas mutations in the 1025th site disrupted and decreased existing H-bonds, leading to more intensive fluctuations.

ACS Biomaterials Science & Engineering, 2021

The ability to fabricate anisotropic collagenous materials rapidly and reproducibly has remained ... more The ability to fabricate anisotropic collagenous materials rapidly and reproducibly has remained elusive despite decades of research. Balancing the natural propensity of monomeric collagen (COL) to spontaneously polymerize in vitro with the mild processing conditions needed to maintain its native substructure upon polymerization introduces challenges that are not easily amenable with off-the-shelf instrumentation. To overcome these challenges, we have designed a platform that simultaneously aligns type I COL fibrils under mild shear flow and builds up the material through layer-by-layer assembly. We explored the mechanisms propagating fibril alignment, targeting experimental variables such as shear rate, viscosity, and time. Coarse-grained molecular dynamics simulations were also employed to help understand how initial reaction conditions including chain length, indicative of initial polymerization, and chain density, indicative of concentration, in the reaction environment impact fibril growth and alignment. When taken together, the mechanistic insights gleaned from these studies inspired the design, iteration, fabrication, and then customization of the fibrous collagenous materials, illustrating a platform material that can be readily adapted to future tissue engineering applications.

Journal of Materials Chemistry B, 2020

Establishing the “Materials 4.0” paradigm requires intimate knowledge of the virtual space in mat... more Establishing the “Materials 4.0” paradigm requires intimate knowledge of the virtual space in materials design.

Ionically conductive polymers are commonly made of monomers containing high polarity moieties to ... more Ionically conductive polymers are commonly made of monomers containing high polarity moieties to promote high ion dissociation, like poly(ethylene oxide) (PEO), polyvinylidene difluoride (PVDF), poly(vinyl alcohol) (PVA). However, the glass transition temperature ($T_g$) of these polymers are relatively high, and therefore yields a glassy state at room temperature and limits the mechanical flexibility of the material. Although polydimethylsiloxane (PDMS) has many attractive physical and chemical properties, including low glass transition temperature, mechanical flexibility, and good biocompatibility, its low dielectric constant suppresses ion dissociation. In this paper, we overcome this shortage by functionalizing the PDMS with ligands that can form labile coordination with metal ions, which greatly promotes the ion dissociation and improves the ionic conductivity by orders of magnitude. By combining an experimental study with a fully atomistic molecular dynamics simulation, we sys...

Nanoscale, 2022

It remains challenging to achieve both strength and toughness in network materials via crosslinki... more It remains challenging to achieve both strength and toughness in network materials via crosslinking. The hybridly double-crosslinked carbon nanotube networks designed here nicely achieve cooperative energy dissipation with minimal structural damage.

Nanoscale, 2022

It remains challenging to achieve both strength and toughness in network materials via crosslinki... more It remains challenging to achieve both strength and toughness in network materials via crosslinking. The hybridly double-crosslinked carbon nanotube networks designed here nicely achieve cooperative energy dissipation with minimal structural damage.

Molecules, 2022

Foaming effect strongly impacts the physical and mechanical properties of foam glass materials, b... more Foaming effect strongly impacts the physical and mechanical properties of foam glass materials, but an understanding of its mechanism especially at the molecular level is still limited. In this study, the foaming effects of dextrin, a mixture of dextrin and carbon, and different carbon allotropes are investigated with respect to surface morphology as well as physical and mechanical properties, in which 1 wt.% carbon black is identified as an optimal choice for a well-balanced material property. More importantly, the different foaming effects are elucidated by all-atomistic molecular dynamics simulations with molecular-level insights into the structure–property relationships. The results show that smaller pores and more uniform pore structure benefit the mechanical properties of the foam glass samples. The foam glass samples show excellent chemical and thermal stability with 1 wt.% carbon as the foaming agent. Furthermore, the foaming effects of CaSO4 and Na2HPO4 are investigated, wh...

International Journal of Mechanics and Materials in Design, Feb 26, 2013

ABSTRACT Classical non-equilibrium molecular dynamics is employed to model short-strips of single... more ABSTRACT Classical non-equilibrium molecular dynamics is employed to model short-strips of single-layered materials consisting of either carbon (graphene) or silicon (silicene) atoms. Both materials are modeled using their respective parameterizations of the Tersoff potential, and their thermal conductivities are then determined through non-equilibrium molecular dynamics. The present results indicate that both materials experienced increasing thermal conductivities as length increased, and graphene had far more rapid increases than silicene. Both armchair and zigzag chiralities in silicene has significant differences in thermal conductivities but not in graphene. Graphene possesses significantly higher thermal conductivities than silicene at every length scale and chirality, and this is found to be attributed to the fewer excitable phonon frequencies, as shown through the vibrational density of states.

We investigated the adsorption characteristics of an α -helical segment with 12 residues derived ... more We investigated the adsorption characteristics of an α -helical segment with 12 residues derived from the full protein structure of bovine serum albumin. It was found that the peptide adsorbs onto graphene, leading to significant changes in the helical content. Adsorption onto graphene induces a transition in the peptide, destabilizing the close-packed α -helices to form significant amounts of loose-packed 3 10 -helices. This is confirmed through comparison of the hydrogen bond formation in the peptide with and without the presence of graphene.

Handbook of Materials Modeling, 2018

Advanced Functional Materials, 2021

Azobenzene-doped glassy polyimides (azo-polyimides) offer some of the most efficient optomechanic... more Azobenzene-doped glassy polyimides (azo-polyimides) offer some of the most efficient optomechanical power densities to date rivaling electrostrictive polymers. Despite such potential attributes, the optomechanical efficiency remains low in comparison to other smart materials. Using high-fidelity coarse-grained molecular dynamics simulations, the authors reconcile both experimental and theoretical challenges to understand the limiting factors for the optomechanical conversion in photostrictive polymers. Interestingly, the ideal optomechanical efficiency of 10–24% for a single-chain azo-imide monomer predicted here is equal to or a little higher than experimental reports, suggesting experimental design space. The time-dependent optomechanical efficiency of bulk azo-polyimide is quantified, for the first time, to be strongly correlated with the initial free volumes, a measure of polymer conformational freedom. This trend is elaborated by conformational order parameters and viscoelastic relaxation moduli. Resembling the role of porosity in azobenzene-contained metal/covalent organic frameworks to enhance the photo-switching efficiency, a larger conformational freedom enables >10 times increase in optomechanical efficiency comparing to existing experiments. This is primarily due to facilitated viscoelastic relaxation after photo-switching which alleviates residual stresses quickly and reduces heat dissipation. These findings suggest opportunities to improve the optomechanical performance through targeted strategies, such as porosity control and thermal annealing.

ACS Biomaterials Science & Engineering, Aug 31, 2023

Biofilms pose significant problems for engineers in diverse fields, such as marine science, bioen... more Biofilms pose significant problems for engineers in diverse fields, such as marine science, bioenergy, and biomedicine, where effective biofilm control is a long-term goal. The adhesion and surface mechanics of biofilms play crucial roles in generating and removing biofilm. Designing customized nanosurfaces with different surface topologies can alter the adhesive properties to remove biofilms more easily and greatly improve long-term biofilm control. To rapidly design such topologies, we employ individual-based modeling and Bayesian optimization to automate the design process and generate different active surfaces for effective biofilm removal. Our framework successfully generated optimized functional nanosurfaces for improved biofilm removal through applied shear and vibration. Densely distributed short pillar topography is the optimal geometry to prevent biofilm formation. Under fluidic shearing, the optimal topography is to sparsely distribute tall, slim, pillar-like structures. When subjected to either vertical or lateral vibrations, thick trapezoidal cones are found to be optimal. Optimizing the vibrational loading indicates a small vibration magnitude with relatively low frequencies is more efficient in removing biofilm. Our results provide insights into various engineering fields that require surface-mediated biofilm control. Our framework can also be applied to more general materials design and optimization.

Journal of Materials Chemistry B

Three effects govern SELP's thermo- and ion-responsiveness to external stimuli: (1) each chai... more Three effects govern SELP's thermo- and ion-responsiveness to external stimuli: (1) each chain's inverse temperature transition, (2) intrachain geometry restraints due to aggregation, and (3) intermolecular electrostatic interactions.

Challenges in Mechanics of Time Dependent Materials, Mechanics of Biological Systems and Materials & Micro-and Nanomechanics, Volume 2, 2021

Journal of Non-Crystalline Solids, 2022

Journal of Non-Crystalline Solids, 2021

Advanced Intelligent Systems, 2021

The latest industrial revolution, Industry 4.0, is driven by the emergence of digital manufacturi... more The latest industrial revolution, Industry 4.0, is driven by the emergence of digital manufacturing and, most notably, additive manufacturing (AM) technologies. The simultaneous material and structure forming in AM broadens the material and structural design space. This expanded design space holds a great potential in creating improved engineering materials and products that attract growing interests from both academia and industry. A major aspect of this growing interest is reflected in the increased adaptation of data‐driven tools that accelerate the exploration of the vast design space in AM. Herein, the integration of data‐driven tools in various aspects of AM is reviewed, from materials design in AM (i.e., homogeneous and composite material design) to structure design for AM (i.e., topology optimization). The optimization of AM tool path using machine learning for producing best‐quality AM products with optimal material and structure is also discussed. Finally, the perspectives on the future development of holistically integrated frameworks of AM and data‐driven methods are provided.

Advanced Intelligent Systems, 2021

The additive manufacturing (AM) industry is rapidly developing and expanding, thereby becoming an... more The additive manufacturing (AM) industry is rapidly developing and expanding, thereby becoming an important and integral component of the digital revolution in manufacturing practices. While the engineering aspects of AM are under intensive research, there still remain many chances to strengthen the sustainability of additive manufacturing (SAM). Cogently increasing the AM community's attention to SAM is vital for developing the AM industry sustainably from the bottom up. The digital nature of AM provides new opportunities for acquiring, storing, and utilizing data to strengthen SAM through data‐driven approaches. Herein, spotlight on SAM is shone upon and it is placed on a more concrete footing. The corresponding advances in data‐driven methods that can strengthen SAM are featured, such as optimizing designs for AM, reducing material waste, and developing databases. How the AM workforce can be developed and grown as a collaboration between the industry, government, and academia to extensively harness the full potential of AM as well as mitigate its adversarial social impact is discussed. Finally, several critical digital techniques that have the potential to further strengthen SAM in the factory of the future, including hybrid manufacturing, Internet of Things, and machine learning and artificial intelligence, are highlighted.

Electrochimica Acta, 2021

Chemical Communications, 2021

Gly mutations in the 1022nd site led to increased stable short β-structures with new H-bonds, the... more Gly mutations in the 1022nd site led to increased stable short β-structures with new H-bonds, thereby stiffness, whereas mutations in the 1025th site disrupted and decreased existing H-bonds, leading to more intensive fluctuations.

ACS Biomaterials Science & Engineering, 2021

The ability to fabricate anisotropic collagenous materials rapidly and reproducibly has remained ... more The ability to fabricate anisotropic collagenous materials rapidly and reproducibly has remained elusive despite decades of research. Balancing the natural propensity of monomeric collagen (COL) to spontaneously polymerize in vitro with the mild processing conditions needed to maintain its native substructure upon polymerization introduces challenges that are not easily amenable with off-the-shelf instrumentation. To overcome these challenges, we have designed a platform that simultaneously aligns type I COL fibrils under mild shear flow and builds up the material through layer-by-layer assembly. We explored the mechanisms propagating fibril alignment, targeting experimental variables such as shear rate, viscosity, and time. Coarse-grained molecular dynamics simulations were also employed to help understand how initial reaction conditions including chain length, indicative of initial polymerization, and chain density, indicative of concentration, in the reaction environment impact fibril growth and alignment. When taken together, the mechanistic insights gleaned from these studies inspired the design, iteration, fabrication, and then customization of the fibrous collagenous materials, illustrating a platform material that can be readily adapted to future tissue engineering applications.

Journal of Materials Chemistry B, 2020

Establishing the “Materials 4.0” paradigm requires intimate knowledge of the virtual space in mat... more Establishing the “Materials 4.0” paradigm requires intimate knowledge of the virtual space in materials design.

Ionically conductive polymers are commonly made of monomers containing high polarity moieties to ... more Ionically conductive polymers are commonly made of monomers containing high polarity moieties to promote high ion dissociation, like poly(ethylene oxide) (PEO), polyvinylidene difluoride (PVDF), poly(vinyl alcohol) (PVA). However, the glass transition temperature ($T_g$) of these polymers are relatively high, and therefore yields a glassy state at room temperature and limits the mechanical flexibility of the material. Although polydimethylsiloxane (PDMS) has many attractive physical and chemical properties, including low glass transition temperature, mechanical flexibility, and good biocompatibility, its low dielectric constant suppresses ion dissociation. In this paper, we overcome this shortage by functionalizing the PDMS with ligands that can form labile coordination with metal ions, which greatly promotes the ion dissociation and improves the ionic conductivity by orders of magnitude. By combining an experimental study with a fully atomistic molecular dynamics simulation, we sys...

Nanoscale, 2022

It remains challenging to achieve both strength and toughness in network materials via crosslinki... more It remains challenging to achieve both strength and toughness in network materials via crosslinking. The hybridly double-crosslinked carbon nanotube networks designed here nicely achieve cooperative energy dissipation with minimal structural damage.

Nanoscale, 2022

It remains challenging to achieve both strength and toughness in network materials via crosslinki... more It remains challenging to achieve both strength and toughness in network materials via crosslinking. The hybridly double-crosslinked carbon nanotube networks designed here nicely achieve cooperative energy dissipation with minimal structural damage.

Molecules, 2022

Foaming effect strongly impacts the physical and mechanical properties of foam glass materials, b... more Foaming effect strongly impacts the physical and mechanical properties of foam glass materials, but an understanding of its mechanism especially at the molecular level is still limited. In this study, the foaming effects of dextrin, a mixture of dextrin and carbon, and different carbon allotropes are investigated with respect to surface morphology as well as physical and mechanical properties, in which 1 wt.% carbon black is identified as an optimal choice for a well-balanced material property. More importantly, the different foaming effects are elucidated by all-atomistic molecular dynamics simulations with molecular-level insights into the structure–property relationships. The results show that smaller pores and more uniform pore structure benefit the mechanical properties of the foam glass samples. The foam glass samples show excellent chemical and thermal stability with 1 wt.% carbon as the foaming agent. Furthermore, the foaming effects of CaSO4 and Na2HPO4 are investigated, wh...

International Journal of Mechanics and Materials in Design, Feb 26, 2013

ABSTRACT Classical non-equilibrium molecular dynamics is employed to model short-strips of single... more ABSTRACT Classical non-equilibrium molecular dynamics is employed to model short-strips of single-layered materials consisting of either carbon (graphene) or silicon (silicene) atoms. Both materials are modeled using their respective parameterizations of the Tersoff potential, and their thermal conductivities are then determined through non-equilibrium molecular dynamics. The present results indicate that both materials experienced increasing thermal conductivities as length increased, and graphene had far more rapid increases than silicene. Both armchair and zigzag chiralities in silicene has significant differences in thermal conductivities but not in graphene. Graphene possesses significantly higher thermal conductivities than silicene at every length scale and chirality, and this is found to be attributed to the fewer excitable phonon frequencies, as shown through the vibrational density of states.

We investigated the adsorption characteristics of an α -helical segment with 12 residues derived ... more We investigated the adsorption characteristics of an α -helical segment with 12 residues derived from the full protein structure of bovine serum albumin. It was found that the peptide adsorbs onto graphene, leading to significant changes in the helical content. Adsorption onto graphene induces a transition in the peptide, destabilizing the close-packed α -helices to form significant amounts of loose-packed 3 10 -helices. This is confirmed through comparison of the hydrogen bond formation in the peptide with and without the presence of graphene.

Handbook of Materials Modeling, 2018

Advanced Functional Materials, 2021

Azobenzene-doped glassy polyimides (azo-polyimides) offer some of the most efficient optomechanic... more Azobenzene-doped glassy polyimides (azo-polyimides) offer some of the most efficient optomechanical power densities to date rivaling electrostrictive polymers. Despite such potential attributes, the optomechanical efficiency remains low in comparison to other smart materials. Using high-fidelity coarse-grained molecular dynamics simulations, the authors reconcile both experimental and theoretical challenges to understand the limiting factors for the optomechanical conversion in photostrictive polymers. Interestingly, the ideal optomechanical efficiency of 10–24% for a single-chain azo-imide monomer predicted here is equal to or a little higher than experimental reports, suggesting experimental design space. The time-dependent optomechanical efficiency of bulk azo-polyimide is quantified, for the first time, to be strongly correlated with the initial free volumes, a measure of polymer conformational freedom. This trend is elaborated by conformational order parameters and viscoelastic relaxation moduli. Resembling the role of porosity in azobenzene-contained metal/covalent organic frameworks to enhance the photo-switching efficiency, a larger conformational freedom enables >10 times increase in optomechanical efficiency comparing to existing experiments. This is primarily due to facilitated viscoelastic relaxation after photo-switching which alleviates residual stresses quickly and reduces heat dissipation. These findings suggest opportunities to improve the optomechanical performance through targeted strategies, such as porosity control and thermal annealing.

Molecular dynamics with a re-parameterized Tersoff potential are used for the first time to inves... more Molecular dynamics with a re-parameterized Tersoff potential are used for the first time to investigate the structure and solid thermal conductivity of silica aerogel. Aerogel samples of densities from 0.3 to 1.0g/cm3 are obtained by expanding and quenching samples of β-cristobalite. Total radial distribution functions are calculated to determine the fractal dimension of the resulting samples. Reverse non-equilibrium molecular dynamics is employed to determine the thermal conductivities of each sample. Our results indicate that fractal properties of the generated samples agree very well with previous studies using different potentials and methods of modeling aerogel samples. Also, our results indicate that the thermal conductivity obtained varies with a power-law relation where the exponent, α, is 1.56, in good agreement with experimental values of 1.6. The thermal conductivities found are also of the same order of magnitude as experimental values. These results show that the reparameterized Tersoff potential with the quenching method can adequately reproduce the fractal nature and the wide range of pore sizes present in silica aerogels, within size limitations. It is also quite suitable to be used for thermal characterization of silica aerogel.