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Chen, Sheng

Publications and source records attributed to Chen, Sheng.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. So, we describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Tree-inspired lignin microrods-based composite heterogeneous nanochannels for ion transport and osmotic energy harvesting

One of the key processes of tree lignification is that lignin penetrates into the cell wall and fills in the cell wall framework, thereby increasing the hardness and hydrophobic of the tree channels, which is beneficial to consolidate and support the tree cell wall and water transport. Inspired by this natural process, we demonstrated a lignin-based nanofluidic heterogeneous membrane that closely mimics the channels in tree, which can realize ion transport function and effectively capture reverse electrodialysis. The membrane was synthesized by heating dealkaline lignin and PVA at 200 °C and this formed fusiform microrods and a closed-packed membrane. Simultaneously, this membrane composited with anodized aluminum (AAO) channels membrane at 200 °C to form asymmetric heterogeneous nanochannels membrane, which can transport counter-ions and harvest osmotic energy. This membrane implements ion current rectification in 0.1 M KCl electrolyte solution at pH 3 due to the confinement of pores and opposite surface charges in lignin-based heterogeneous nanochannel. An output power density of 0.97 W m- 2 is obtained under a 50-fold salinity gradient, which can be further improved to 1.19 W m -2 by increasing the salinity gradient from 50-fold to 500-fold. Accordingly, this nanofluidic membranes were prepared by using lignin, the key component in tree, which not only mimicked a crucial process of the water and ionic transport process of channels in tree, but also had the prospect in the field of osmotic energy harvesting.

09 BIOMASS FUELS↗
NASA NTRS2013

Statistical and Hydrological Evaluation of TRMM-Based Multi-Satellite Precipitation Analysis over the Wangchu Basin of Bhutan: Are the Latest Satellite Precipitation Products 3B42V7 Ready for Use in Ungauged Basins?

The objective of this study is to quantitatively evaluate the successive Tropical Rainfall Measuring Mission (TRMM) Multi-satellite Precipitation Analysis (TMPA) products and further to explore the improvements and error propagation of the latest 3B42V7 algorithm relative to its predecessor 3B42V6 using the Coupled Routing and Excess Storage (CREST) hydrologic model in the mountainous Wangchu Basin of Bhutan. First, the comparison to a decade-long (2001-2010) daily rain gauge dataset reveals that: 1) 3B42V7 generally improves upon 3B42V6s underestimation both for the whole basin (bias from -41.15 to -8.38) and for a 0.250.25 grid cell with high-density gauges (bias from -40.25 to 0.04), though with modest enhancement of correlation coefficients (CC) (from 0.36 to 0.40 for basin-wide and from 0.37 to 0.41 for grid); and 2) 3B42V7 also improves its occurrence frequency across the rain intensity spectrum. Using the CREST model that has been calibrated with rain gauge inputs, the 3B42V6-based simulation shows limited hydrologic prediction NSCE skill (0.23 in daily scale and 0.25 in monthly scale) while 3B42V7 performs fairly well (0.66 in daily scale and 0.77 in monthly scale), a comparable skill score with the gauge rainfall simulations. After recalibrating the model with the respective TMPA data, significant improvements are observed for 3B42V6 across all categories, but not as much enhancement for the already well-performing 3B42V7 except for a reduction in bias (from -26.98 to -4.81). In summary, the latest 3B42V7 algorithm reveals a significant upgrade from 3B42V6 both in precipitation accuracy (i.e., correcting the underestimation) thus improving its potential hydrological utility. Forcing the model with 3B42V7 rainfall yields comparable skill scores with in-situ gauges even without recalibration of the hydrological model by the satellite precipitation, a compensating approach often used but not favored by the hydrology community, particularly in ungauged basins.

TRMM↗