Douglas Franz

Douglas Franz
University of South Florida | USF · Department of Chemistry

PhD Computational Chemistry; BS Environmental Science & Policy

About

29
Publications
4,088
Reads
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636
Citations
Additional affiliations
August 2014 - May 2017
University of South Florida
Position
  • Research Assistant
August 2014 - May 2017
University of South Florida
Position
  • PhD Student
August 2014 - July 2017
University of South Florida
Position
  • PhD Student

Publications

Publications (29)
Article
Hydrogen sorption was characterized theoretically in NOTT-112, an rht-metal-organic framework (MOF) that consists of Cu²⁺ ions coordinated to 1,3,5-tris(3′,5′-dicarboxy[1,1′-biphenyl]-4-yl)benzene ligands. Grand canonical Monte Carlo (GCMC) simulations of H2 sorption were performed using three different sorbate potentials of increasing complexity t...
Article
rht-metal–organic frameworks (MOFs) represent a highly popular class of MOFs in the world of porous crystalline materials. MOFs belonging to this family consist of M²⁺ ions coordinated to hexatopic organic linkers containing three coplanar isophthalate-based moieties. rht-MOFs are a promising platform of MOFs because they display open-metal sites t...
Article
Simulations of CO2 and H2 sorption were performed in UTSA-20, a metal–organic framework (MOF) having zyg topology and composed of Cu²⁺ ions coordinated to 3,3′,3′′,5,5′,5′′-benzene-1,3,5-triyl-hexabenzoate (BHB) linkers. Previous experimental studies have shown that this MOF displays remarkable CO2 sorption properties and exhibits one of the highes...
Article
Full-text available
Mixtures of sodium salts of phosphate, arsenate, and fluoride were used in chromatography and batch experiments to compare the capacity of two immobilized ligands (IMLIGs) to remove these anions: Octolig and its copper (II)-based metallolig, Cuprilig. The focus of this study was twofold. First, to find out which material, Octolig or Cuprilig, would...
Article
Full-text available
A model compound, 4-(t-butyl)phenol, was used as a substitute for BPA (bisphenol acetone or Bisphenol A) a material used for the production of a large volume of common plastics. Unfortunately, BPA is suspected to have estrogenic properties, and there is a suspicion that even small amounts can have a deleterious effect against humans, especially fem...
Article
A multiscale computational approach was used to investigate the interaction, adsorption, and diffusion of three anticancer drugs, 5-fluorouracil (5-FU), busulfan (BU), and cisplatin (CIS), within the pores of a 2D flexible Zn-based MOF (Zn(BTTB)-MOF) functionalized with –NH2, –NO2, −OH, and -SH groups. The DFT analysis results indicated that adding...
Article
This investigation employed a multiscale computational approach, comprising density functional theory (DFT) and MP2 methods for the first-principles aspect and GCMC and molecular dynamics (MD) techniques for the molecular simulation aspect. The impact of functionalizing the organic linker of the metal–organic framework (MOF) structure with –NH2, –N...
Article
Nitric oxide (NO) and carbon monoxide (CO) are two important gasotransmitters with critical biological roles in the body. Due to their short lifetime and dangerous side effects in high concentrations,...
Article
The stability of microporous metal-organic frameworks (MOFs) in moist environments must be taken into consideration for their practical implementations, which has been largely ignored thus far. Herein, we synthesized a new moisture-stable Zn-MOF, {[Zn 2 (SDB) 2 (L) 2 ]·2DMA} n , IITKGP-12, by utilizing a bent organic linker 4,4'-sulfonyldibenzoic...
Article
Physical separations can be superior to chemical separations when it comes to energetics and kinetics, especially when ideal sieving is feasible among hard‐to‐separate gas mixtures. Unfortunately, for industrial gases a very precise pore window size which must be ultramicroporous is needed for ideal sieving. In their Research Article (DOI: 10.1002/...
Article
Physikalische Trennungen können chemischen Trennungen überlegen sein, das gilt insbesondere für Siebverfahren schwierig zu trennender Gasgemische. Ein ideales Sieben von industriellen Gasen erfordert jedoch eine sehr präzise, ultramikroporöse Porenfenstergröße. In ihrem Forschungsartikel (DOI: 10.1002/ange.202006414) beschreiben Y. Huang, M. J. Zaw...
Article
Full-text available
The high energy footprint of commodity gas purification and increasing demand for gases require new approaches to gas separation. Kinetic separation of gas mixtures through molecular sieving can enable separation by molecular size or shape exclusion. Physisorbents must exhibit the right pore diameter to enable separation, but the 0.3–0.4 nm range r...
Article
The high energy footprint of commodity gas purification and ever‐increasing demand for gases require new approaches to gas separation. Kinetic separation of gas mixtures through molecular sieving can enable “ideal” separation through molecular size or shape exclusion. Physisorbents must exhibit just the right pore diameter to enable such ideal sepa...
Cover Page
Breaking up is hard to do, especially for acetylene and carbon dioxide, but benchmark separation with selectivity for these gases has been accomplished in a crystal engineered family of ultramicroporous metal‐organic frameworks (MOFs) thanks to acetylene binding sweet spots enabled by HCCH⋅⋅⋅halogen interactions.
Article
Full-text available
Acetylene (C2H2) capture is a step in a number of industrial processes, but it comes with a high‐energy footprint. Although physisorbents have the potential to reduce this energy footprint, they are handicapped by generally poor selectivity versus other relevant gases, such as CO2 and C2H4. In the case of CO2, the respective physicochemical propert...
Article
CO 2 accumulation in confined spaces represents an increasing environmental and health problem. Trace CO 2 capture remains an unmet challenge because human health risks can occur at 1000 parts per million (ppm), a level that challenges current generations of chemisorbents (high energy footprint and slow kinetics) and physisorbents (poor selectivity...
Article
Physical adsorption of gas molecules in microporous materials is an exothermic process, with desorption entropy driving a decrease in uptake with temperature. Enhanced gas sorption with increasing temperature is rare in porous materials and is indicative of sorbate initiated structural change. Here, sorption of C2H6, C3H6, and C3H8 in a flexible mi...
Article
In the context of porous crystalline materials toward CO2 separation and capture, a new 2-fold interpenetrated 3D microporous Co-MOF, IITKGP-11 (IITKGP denotes Indian Institute of Technology Kharagpur), has been synthesized consisting of a 1D channel of ∼3.6 × 5.0 Å2 along the [101] direction with a cavity volume of 35.20%. This microporous framewo...
Article
Full-text available
Advancements in parallel computing and hardware have allowed computational exploration of chemical systems of interest with unprecendented accuracy and efficiency. The typical development of molecular simulation software is initially inspired by a particular scientific inquiry. The softwares presented herein, MPMC (Massively Parallel Monte Carlo) a...
Article
Full-text available
Background : Basic and clinical scientific research at the University of South Florida (USF) have intersected to support a multi-faceted approach around a common focus on rare iron-related diseases. We proposed a modified version of the National Center for Biotechnology Information’s (NCBI) Hackathon-model to take full advantage of local expertise...
Article
Simulations of C2H2 sorption were performed in α–[Mg3(O2CH)6] and α–[Mn3(O2CH)6], two isostructural metal–organic frameworks (MOFs) that consist of a network of M²⁺ ions coordinated to formate linkers. Previous experimental studies revealed that both MOFs display high low-pressure uptake and isosteric heat of adsorption (Qst) for C2H2 [Samsonenko,...
Article
Full-text available
Grand canonical Monte Carlo (GCMC) simulations of carbon dioxide (CO2) and acetylene (C2H2) sorption were performed in MPM-1-Cl and MPM-1-Br, two robust molecular porous materials (MPMs) that were synthesized by the addition of adenine to CuX2 (X = Cl or Br) by solvent diffusion. Previous experimental studies revealed that both MPMs are selective f...
Article
Grand canonical Monte Carlo (GCMC) simulations of gas sorption were performed in Cu-TDPAH, also known as rht -MOF-9, hereafter [ 1 ], a metal-organic framework (MOF) with rht topology consisting of Cu ²⁺ ions...

Questions

Question (1)
Question
Using the following command block,
&MOTION
&CELL_OPT
CONSTRAINT NONE
TYPE DIRECT_CELL_OPT
&END CELL_OPT
&END MOTION
I'm anticipating different periodic box parameters than when my optimization (RUN_TYPE GEO_OPT) started, but I can't seem to find it in the output. I'm using PRINT_LEVEL MEDIUM. Looking at the optimization trajectory, it appears the box is changing shape, but I can't find the values in the output.

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