https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer-template interactions in imprinting of 1,2,3-trichlorobenzene https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:21427 Sat 24 Mar 2018 08:05:48 AEDT ]]> An extreme vertices mixture design approach to the optimisation of 1,2,3-trichlorobenzene specific molecularly imprinted polymers https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19822 STY) with an imprinting factor (IF) = 1.3. An extreme vertices mixture design (EVMD) approach was applied, and in two design cycles, 15 total experimental points, the optimum composition for MIPSTY was determined as 0.40 : 0.05 : 0.55 (T : FM : CL) with IF = 2.8. Refinements gave optimum T : FM : CL ratios for the functional monomers: 4-vinylpyridine (4VP, 0.40 : 0.02 : 0.58); 2,4,6-trimethylstyrene (TMS, 0.40 : 0.02 : 0.58) and 2,3,4,5,6-pentafluorostyrene (PFS, 0.30 : 0.12 : 0.58) with IF = 2.8, 2.8 and 3.7 respectively. These ratios deviated significantly from the traditional MIP synthesis ratio. The low levels of FM for all MIPs, except for MIPPFS, suggest that imprinting was more consistent with T–CL, than FM–T, interactions. Analysis of the specific interactions and removal (SR) of 7 with these MIPs revealed that the SR with MIPSTY increased from 36% at 0.02 STY to 48% at 0.13 STY; with MIPTMS SR increased from 38% at 0.02 TMS to 42% at 0.10 TMS; and with MIPPFSSR increased from 34% at 0.02 PFS to 56% at 0.14 PFS. MIP4VP saw a decline in SR with increasing FM, with the highest SR was 35% at 0.02 4VP. This is consistent with changes in the non-specific interactions between 7 and the MIPs. Increasing the proportion of PFS produced the largest increase in imprinting of 7 demonstrated by the highest SR (56%) and highest IF (3.7). The application of an EVMD approach resulted in the IF of MIPSTY increased from 1.3 to 2.8. The highest IF achieved by this study was 3.7 for MIPPFS in proportions of 0.30 : 0.12 : 0.48 (T : FM : CL).]]> Sat 24 Mar 2018 07:56:57 AEDT ]]> The use of effective fragment potentials in the design and synthesis of molecularly imprinted polymers for the group recognition of PCBs https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19781 Sat 24 Mar 2018 07:56:52 AEDT ]]>