Two-phase cooling of light emitting diode for higher light output and increased efficiency

High Power Light Emitting Diode (HP LED) is one of the promising candidates for future lighting systems with efficient energy consumption. However, around 70% of the input power will be still transferred to heat. Recently, to obtain more light output, the increased electrical currents consequently cause more significant heat. To solve the...

Nanowire-based gas sensors

Gas sensors fabricated with nanowires as the detecting elements are powerful due to their many improved characteristics such as high surface-to-volume ratios, ultrasensitivity, higher selectivity, low power consumption, and fast response. This paper gives an overview on the recent process of the development of nanotechnology and nanowire-based...

Molecular modeling of protonic acid doping of emeraldine base polyaniline for chemical sensors

We proposed a molecular modeling methodology to study the protonic acid doping of emeraldine base polyaniline which can used in gas detection. The commercial forcefield COMPASS was used for the polymer and protonic acid molecules. The molecular model, which is capable of representing the polyaniline doping with the aqueous hydrochloric acid, was...

Molecular modeling of the conductivity changes of the emeraldine base polyaniline due to protonic acid doping

We propose a molecular modeling strategy, which is capable of predicting the conductivity change of emeraldine base polyaniline polymer due to different degree of protonic acid doping. The method is comprised of two key steps: (1) generating the amorphous unit cells with given number of polymer molecules and different concentration of H + ions...

Establishment of the coarse grained parameters for epoxy-copper interfacial separation

Atomistic coarse grained parameters were calculated from a non-equilibrium molecular dynamics simulation of the separation of an epoxy-copper interface. The methodology to determine the interaction energy and the equilibrium distance between the interfacial materials at a minimum energy is established. The traction-displacement relations of the...

Molecular modeling of temperature dependence of solubility parameters for amorphous polymers

A molecular modeling strategy is proposed to describe the temperature (T) dependence of solubility parameter (δ) for the amorphous polymers which exhibit glass-rubber transition behavior. The commercial forcefield "COMPASS" is used to support the atomistic simulations of the polymer. The temperature dependence behavior of δ for the polymer is...

Establishment of the mesoscale parameters for epoxy-copper interfacial separation

Mesoscale parameters, which describe the atomic interactions of the polymer-metal interface at the separation process, are important in the development of a coarse grain model for the interfacial adhesion study. A non-equilibrium molecular dynamics model is established to obtain the traction-displacement relations of the separation of epoxy...

Evaluation and selection of sensing materials for carbon dioxide (CO 2) sensor by molecular modeling

We report a molecular modeling study to evaluate and select conducting polymers (CPs) as the sensing materials of carbon dioxide (CO2) sensor. The interaction between polymer and gas and the adsorption of the gas molecules in the polymer matrix are investigated. Polymers considered for this work include emeraldine base polyaniline (EB-PANI) and...

Validation of forcefields in predicting the physical and thermophysical properties of emeraldine base polyaniline

We report a molecular modelling study to validate the forcefields [condensed-phase optimised molecular potentials for atomistic simulation studies (COMPASS) and polymer-consistent forcefield (PCFF)] in predicting the physical and thermophysical properties of polymers. This work comprises of two key steps: (1) generating and validating the...

Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond energy, potential energy and solubility parameter...