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Elastic Properties of B, C, N-decorated on Planar Aluminene using Density Functional Theory
Al Rey Villagracia;Gian Ross Pedrosa;Dhan Shemaiah Bayasen;Audrey Rillera;Hui Lin Ong;Alvin Culaba;Melanie David;Nelson Arboleda
This study investigated the mechanical properties of boron, nitrogen and carbon doped planar aluminene using density functional theory which was implemented through the Vienna Ab Initio Simulation package (VASP). Computations used a generalized gradient approximation (GGA) and the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional. A 3x3 supercell was constructed containing a monolayer o...Show More
H2O Absorptivity on a Fully 4-crosslinked Polyacrylamide Membrane via Density Functional Theory and Monte Carlo Calculations for Draw Solution Recovery in Forward Osmosis
Jester Itliong;Al Rey Villagracia;Hui Lin Ong;Melanie David;Nelson Arboleda;Alvin Culaba
The draw solution recovery process is a necessary step in forward osmosis systems, such as the one being applied in the dewatering of microalgae. Among the many draw solution recovery methods, the stimuli-response regeneration technique emerged to be one of the most promising in terms of energy efficiency. However, a material with an excellent capacity to absorb water would be needed for this type...Show More
First Principles Investigation on the Elastic Properties of Mg, Ca, K-decorated Planar Aluminene
Al Rey Villagracia;Dhan Shemaiah Bayasen;Gian Ross Pedrosa;Audrey Rillera;Hui Lin Ong;Alvin Culaba;Melanie David;Nelson Arboleda
With 2D materials rising as candidates for hydrogen storage media, it is important to understand their mechanical properties. Using density functional theory, this study investigated Mg, Ca, and K as dopants to aluminene to determine their effects on its physical properties. Calculations were carried out using Vienna ab initio simulation package (VASP) with Perdew-Burke-Erzernhof (PBE) as generali...Show More
Effect of Mesoporous Nanoparticles from LCD Glass Panels Waste toward Polypropylene Based Hybrid Composites
Hui Lin Ong;Guat Yee Toh;Al Rey Villagracia;Cheng-kuo Tsai;Nelson Arboleda;Alvin Culaba;Maria Carla Manzano;Ruey-an Doong;Gil Nonato Santos;Melanie David
Mesoporous nanoparticles from LCD glass panels were successfully used as reinforcing agent combined with maleic anhydride as compatibilizer in polypropylene based hybrid composites. The mixing process was carried out at 180°C by using Brabender internal mixer. The composite with 5 wt% compatibilizer and 2 wt% of nanoparticles in the polypropylene revealed the highest value of melt flow index among...Show More
Density Functional Theory-based modeling and calculations of a polyamide molecular unit for studying forward-osmosis-dewatering of microalgae
Jester N. Itliong;Kurt Irvin M. Rojas;Aristotle T. Ubando;Wei-Hsin Chen;Al Rey C. Villagracia;Melanie Y. David;Alvin B. Culaba;Hui Lin Ong;Joaquin Lorenzo V. Moreno;Robby B. Manrique;Jo-Shu Chang;Hideaki Kasai;Gian Paolo O. Bernardo;Allan Abraham B. Padama;Nelson B. Arboleda
2018 IEEE 10th International Conference on Humanoid, Nanotechnology, Information Technology,Communication and Control, Environment and Management (HNICEM)
Year: 2018 | Conference Paper |
Cited by: Papers (3)
Both the preparation of a reliable all-atom model of a polyamide (PA) membrane and the determination of its electrostatic parameters are considered significant challenges in a proposal to study forward-osmosis-dewatering of microalgae using molecular dynamics (MD). Density functional theory (DFT)-based calculations can effectively calculate for optimized structure and electrostatic properties, thu...Show More
Density Functional Theory-based modeling and calculations of a polyamide molecular unit for studying forward-osmosis-dewatering of microalgae
Jester N. Itliong;Kurt Irvin M. Rojas;Aristotle T. Ubando;Wei-Hsin Chen;Al Rey C. Villagracia;Melanie Y. David;Alvin B. Culaba;Hui Lin Ong;Joaquin Lorenzo V. Moreno;Robby B. Manrique;Jo-Shu Chang;Hideaki Kasai;Gian Paolo O. Bernardo;Allan Abraham B. Padama;Nelson B. Arboleda
Understanding the Formation of Midgap States in GaAs(001)-β2(2×4) with Surface Defects Based on Density Functional Theory
Dhonny Bacuyag;Melanie David;Mary Clare Escaño;Masahiko Tani
2018 43rd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)
Year: 2018 | Conference Paper |
Understanding the defect feature of GaAs(001) in the formation of midgap state is significant in gaining new insights for its applications in efficient photoconductive detection and emission in terahertz (THz) technology. In this work, we investigate the role of surface point defects in the structural and electronic properties of GaAs(001)-β2(2×4) based on density functional theory (DFT). Midgap s...Show More
Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation
John Isaac Enriquez;Al Rey Villagracia;Joaquin Lorenzo Moreno;Nelson Arboleda;Melanie David;Aristotle Ubando;Alvin Culaba;Joel Cuello
The greatest challenge in commercialization of microalgae products is the reduction of the overall cost of extraction. An understanding of the exact mechanism of water permeation across cell membrane will improve the current extraction methods and may possibly lead to the development of new technology. Molecular dynamics calculations using GROMACS software and MARTINI force field were performed to...Show More
Course-grained molecular dynamics investigation on the effects of uniform electric field on DPPC lipid bilayer: With and without vacuum space
John Isaac Enriquez;Al Rey Villagracia;Joaquin Lorenzo Moreno;Nelson Arboleda;Melanie David;Aristotle Ubando;Hui Lin Ong;Alvin Culaba;Joel Cuello
One of the potential ways to decrease the cost of extraction of microalgae products is through the use of high-voltage electrical pulses to electroporate cell membranes. At present, its applicability on industrial scale has yet to be demonstrated. Molecular-level understanding of the electroporation on lipid membranes is needed to optimize the treatment parameters. In this study, the effects of un...Show More
Co2 transport from flue gas emission across the lipid membrane for microalgae biofixation
Robby Manrique;Aristotle T. Ubando;Alvin B. Culaba;Al Rey C. Villagracia;Melanie Y. David;Nelson B. Arboleda;Hideaki Kasai
2017IEEE 9th International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management (HNICEM)
Year: 2017 | Conference Paper |
Cited by: Papers (2)
The persistent increase in carbon dioxide concentration in the atmosphere remains the main contributor to global climate change. This has prompted various researchers to design, develop and investigate materials to stabilize its growing threat. One of the best known methods is the biological approach of using microorganisms such as microalgae that have higher conversion efficiency as compared to t...Show More
Molecular dynamics study on the effects of varying temperature and pressure on phosphatidylcholine lipids for microalgae drying
Melsa Rose D. Ducut;Al Rey Villagracia;Jennifer Corpuz;Nelson B. Arboleda;Melanie Y. David;Robby B. Manrique;Aristotle T. Ubando;Alvin B. Culaba
2014 International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management (HNICEM)
Year: 2014 | Conference Paper |
Cited by: Papers (6)
In pursuit of finding a more suitable way of drying microalgae that would require less energy input which will consequently lessen the production cost, a study was conducted to investigate the migration of water molecules across a cell membrane of microalgae. Molecular Dynamics simulations using GROMACS software were utilized to obtain a molecular model of a cell membrane. The membrane model was c...Show More
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