LIVIVO - Search results -

Search results

Result 1 - 9 of total 9

Search options

Article ; Online: Data for crystallisation, dissolution and saturation temperatures of a model fuel comprising eicosane crystallising from supersaturated toluene solutions in the presence of a cold-flow improver additive

Peter L. Kaskiewicz / Ruth Downie / Peter J. Dowding / Neil George / Kevin J. Roberts

Data in Brief, Vol 43, Iss , Pp 108455- (2022)

2022

Abstract: The data presented in this article relates to the crystallisation of the long chain hydrocarbon eicosane (C20H42), from supersaturated toluene solutions in the absence/presence of a commercially available cold-flow improver additive (IA) at different ... ...

Abstract	The data presented in this article relates to the crystallisation of the long chain hydrocarbon eicosane (C20H42), from supersaturated toluene solutions in the absence/presence of a commercially available cold-flow improver additive (IA) at different solution treat rates. Data was collected for treat rates of 0, 0.1, 0.5, 2, 3, 5 and 10 wt% IA with respect to eicosane, with each treat rate studied over four solution concentrations. Data is collected by transmission vs. solution temperature experimental investigations and is analysed through a conventional transmission analysis route (STR) and a reanalysed route that takes into account multiple phase transformation behaviour (RRT). Average crystallisation and dissolution data is provided over a range of solution concentrations and cooling rates used under a polythermal crystallisation methodology for each analysis route. Equilibrium saturation temperature, supersolubility and metastable zone width data is also presented for each treat rate, concentration and analysis route. Laser transmission as a function of solution temperature profiles are displayed for IA crystallising from toluene solutions. This data relates to the research article: Kaskiewicz, P. L., Downie, R., Dowding, P. J., George, N. & Roberts, K. J. Influence of a Polymeric Additive on the Crystallisability and Nucleation Mechanism for the Model Fuel System of Eicosane Crystallising from Supersaturated Toluene Solutions. J. Cryst. Growth 581, (2021) 126,470. https://doi.org/10.1016/j.jcrysgro.2021.126470
Keywords	Crystallization ; Fuel ; Additive ; Solubility ; Turbidity ; Computer applications to medicine. Medical informatics ; R858-859.7 ; Science (General) ; Q1-390
Subject code	669
Language	English
Publishing date	2022-08-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

Full text online

Full text

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article ; Online: Data on the intermolecular interactions of 1,1,1,2-tetrafluoroethane liquids from molecular dynamics simulations

Chin W. Yong / Vivian Walter Barron / Alex Slowey / Ilian T. Todorov / Kevin J. Roberts / Robert B. Hammond

Data in Brief, Vol 50, Iss , Pp 109485- (2023)

2023

Abstract: Detailed atomistic interactions of 1,1,1,2-tetrafluoroethane (HFA-134a) liquid were presented in a data format, namely, DL_ANALYSER Notation for Atomic Interactions (DANAI), that annotates precisely the nature of interactions that is discoverable and ... ...

Abstract	Detailed atomistic interactions of 1,1,1,2-tetrafluoroethane (HFA-134a) liquid were presented in a data format, namely, DL_ANALYSER Notation for Atomic Interactions (DANAI), that annotates precisely the nature of interactions that is discoverable and searchable without having to resolve to diagrammatic illustrations. The datasets were obtained from raw atomic trajectory files of HFA-134a pure liquid models produced by using DL_POLY molecular dynamics software package. The trajectory datafiles contain expressions of atomic species in a natural chemical sense, and hence, provide localized key interactions, ‘at a glance’, of the liquid model on otherwise a typically disordered system consists of complex network of intermolecular interactions. The data provide insights to detailed structural behavior of molecules in liquid phase, and can be used as cheminformatics comparative investigations, linking to other molecular system models that contain similar interaction types and chemical species. This can form the foundation of investigations into the role of HFA-134a plays within different applications. For example, it can be used to compare structural and atomic interaction differences with alternative refrigerants, or as liquid propellants in pharmaceutical devices when solvating formulation ingredients.
Keywords	HFA-134a ; Atomic interactions ; Molecular dynamics ; DL_ANALYSER ; DANAI ; Hydrogen bonds ; Computer applications to medicine. Medical informatics ; R858-859.7 ; Science (General) ; Q1-390
Subject code	541
Language	English
Publishing date	2023-10-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

Full text online

Full text

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article ; Online: The influence of solid state information and descriptor selection on statistical models of temperature dependent aqueous solubility

Richard L. Marchese Robinson / Kevin J. Roberts / Elaine B. Martin

Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-

2018 Volume 21

Abstract: Abstract Predicting the equilibrium solubility of organic, crystalline materials at all relevant temperatures is crucial to the digital design of manufacturing unit operations in the chemical industries. The work reported in our current publication ... ...

Abstract	Abstract Predicting the equilibrium solubility of organic, crystalline materials at all relevant temperatures is crucial to the digital design of manufacturing unit operations in the chemical industries. The work reported in our current publication builds upon the limited number of recently published quantitative structure–property relationship studies which modelled the temperature dependence of aqueous solubility. One set of models was built to directly predict temperature dependent solubility, including for materials with no solubility data at any temperature. We propose that a modified cross-validation protocol is required to evaluate these models. Another set of models was built to predict the related enthalpy of solution term, which can be used to estimate solubility at one temperature based upon solubility data for the same material at another temperature. We investigated whether various kinds of solid state descriptors improved the models obtained with a variety of molecular descriptor combinations: lattice energies or 3D descriptors calculated from crystal structures or melting point data. We found that none of these greatly improved the best direct predictions of temperature dependent solubility or the related enthalpy of solution endpoint. This finding is surprising because the importance of the solid state contribution to both endpoints is clear. We suggest our findings may, in part, reflect limitations in the descriptors calculated from crystal structures and, more generally, the limited availability of polymorph specific data. We present curated temperature dependent solubility and enthalpy of solution datasets, integrated with molecular and crystal structures, for future investigations.
Keywords	Quantitative structure–property relationships ; Solubility ; Temperature dependent solubility data ; Enthalpy of solution ; Machine learning ; Random forest ; Information technology ; T58.5-58.64 ; Chemistry ; QD1-999
Subject code	669
Language	English
Publishing date	2018-08-01T00:00:00Z
Publisher	BMC
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

Full text online

Full text

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article: Solubility and Nucleation of Methyl Stearate as a Function of Crystallization Environment

Camacho, Diana M / Iain More / Ken Lewtas / Kevin J. Roberts

Energy & fuels. 2018 Feb. 20, v. 32, no. 3

2018

Abstract: Crystallization studies of methyl stearate from supersaturated dodecane, kerosene, and toluene solutions reveal strong evidence that solvent choice influences solubility and nucleation behavior. Solute solubility is less than ideal with toluene, kerosene, ...

Abstract	Crystallization studies of methyl stearate from supersaturated dodecane, kerosene, and toluene solutions reveal strong evidence that solvent choice influences solubility and nucleation behavior. Solute solubility is less than ideal with toluene, kerosene, and dodecane, respectively, exhibiting the closest behavior to ideality, the latter consistent with the highest solvation. Polythermal crystallization studies using the Kashchiev–Borissova–Hammond–Roberts (KBHR) model [Kashchiev et al. J. Phys. Chem. B2010, 114, 5441; Kashchiev et al. J. Cryst. Growth2010, 312, 698; Camacho et al. CrystEngComm2014, 16, 974] reveal a progressive nucleation (PN) mechanism with crystallite interfacial tension (γeff) values between 0.94 and 1.55 mJ/m2, between 1.21 and 1.91 mJ/m2, and between 1.18 and 1.88 mJ/m2 for dodecane, kerosene, and toluene, respectively. Nucleation rates at the critical undercooling lie between 4.56 × 1016 and 1.79 × 1017 nuclei/mL·s, with the highest rates associated with crystallization from kerosene solutions. Iso-supersaturation nucleation rates are the highest for dodecane ranging from 2.39 × 1017 to 3.63 × 1018 nuclei/mL·s. Nucleation in toluene appears to be hindered by its relatively higher interfacial tension, which is associated with nucleation rates about an order of magnitude less than those obtained for dodecane.
Keywords	crystallites ; crystallization ; kerosene ; models ; solubility ; solutes ; solvents ; stearic acid ; surface tension ; toluene
Language	English
Dates of publication	2018-0220
Size	p. 3447-3459.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	1483539-3
ISSN	1520-5029 ; 0887-0624
ISSN (online)	1520-5029
ISSN	0887-0624
DOI	10.1021/acs.energyfuels.7b03212
Database	NAL-Catalogue (AGRICOLA)

Order via subito

This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

Article: Process-Focused Synthesis, Crystallization, and Physicochemical Characterization of Sodium Lauroyl Isethionate

Jeraal, Mohammed I / David Harbottle / Ian McRobbie / Kevin J. Roberts

ACS sustainable chemistry & engineering. 2018 Feb. 05, v. 6, no. 2

2018

Abstract: There is a notable lack of published data concerning sodium cocoyl isethionate despite widespread application in the personal care industry. A specific homologue, sodium lauroyl isethionate (SLI), was therefore synthesized, purified by recrystallization, ...

Abstract	There is a notable lack of published data concerning sodium cocoyl isethionate despite widespread application in the personal care industry. A specific homologue, sodium lauroyl isethionate (SLI), was therefore synthesized, purified by recrystallization, and then subjected to a detailed physicochemical examination. A purity of 98% was achieved via repeat recrystallization in methanol. A turbidimetric solubility analysis was then executed to identify both its crystallizability and metastable zone width as a function of temperature. Thermogravimetric analysis yielded decomposition onsets of 330 °C for the purified SLI. A dynamic vapor sorption study also demonstrated reversibility in the 2.3% mass gained when it was exposed to sustained humidity of 87%. Surface tension measurements of purified SLI yielded a critical micellar concentration (CMC) of 5.4 mM and a plateau surface tension of 38 mN/m at 20 °C. Both values are lower than the previously reported values for SLI in water, thus indicating the performance benefits of purified isethionates in personal care formulations. The single step synthesis was chlorine-, catalyst-, and solvent-free, thus improving process efficiency, safety, and throughput over existing SLI syntheses. The succeeding physicochemical analysis crucially provides much needed insight into the purification, properties, and performance of isethionate ester surfactants, all of which are strongly applicable to their commercial manufacture from biorenewable sources.
Keywords	crystallization ; dynamic vapor sorption method ; humidity ; manufacturing ; methanol ; sodium ; solubility ; surface tension ; surfactants ; temperature ; thermogravimetry
Language	English
Dates of publication	2018-0205
Size	p. 2667-2675.
Publishing place	American Chemical Society
Document type	Article
ISSN	2168-0485
DOI	10.1021/acssuschemeng.7b04237
Database	NAL-Catalogue (AGRICOLA)

Order via subito

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article ; Online: Data for crystallisation, dissolution and saturation temperatures of the ternary system

Xue Tang / Peter L. Kaskiewicz / Diana M. Camacho Corzo / Xiaojun Lai / Kevin J. Roberts / Peter Dowding / Iain More

Data in Brief, Vol 19, Iss , Pp 1382-

Hexadecane and octadecane representative in fuel solvents

2018 Volume 1392

Abstract: The data presented in this article relates to the crystallisation of hexadecane (C16H34) and octadecane (C18H38), being the predominant alkanes present in hydrotreated vegetable oil (HVO), from solvents representative of fuel (dodecane, toluene and ... ...

Abstract	The data presented in this article relates to the crystallisation of hexadecane (C16H34) and octadecane (C18H38), being the predominant alkanes present in hydrotreated vegetable oil (HVO), from solvents representative of fuel (dodecane, toluene and kerosene). Data was collected for eleven C16H34/C18H38 compositions for each solvent used. Raw crystallisation and dissolution data is provided over a range of solution concentrations and cooling rates used under a poly-thermal crystallisation methodology. Equilibrium saturation temperature data is also presented for each composition, concentration and solvent system, indicating the trend in solubility for each solution.
Keywords	Computer applications to medicine. Medical informatics ; R858-859.7 ; Science (General) ; Q1-390
Language	English
Publishing date	2018-08-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

Full text online

Full text

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article ; Online: Preclinical development of a bispecific TNFα/IL-23 neutralising domain antibody as a novel oral treatment for inflammatory bowel disease

Kevin J. Roberts / Marion F. Cubitt / Timothy M. Carlton / Lurdes Rodrigues-Duarte / Luana Maggiore / Ray Chai / Simon Clare / Katherine Harcourt / Thomas T. MacDonald / Keith P. Ray / Anna Vossenkämper / Michael R. West / J. Scott Crowe

Scientific Reports, Vol 11, Iss 1, Pp 1-

2021 Volume 14

Abstract: Abstract Anti-TNFα and anti-IL-23 antibodies are highly effective therapies for Crohn’s disease or ulcerative colitis in a proportion of patients. V56B2 is a novel bispecific domain antibody in which a llama-derived IL-23p19-specific domain antibody, ... ...

Abstract	Abstract Anti-TNFα and anti-IL-23 antibodies are highly effective therapies for Crohn’s disease or ulcerative colitis in a proportion of patients. V56B2 is a novel bispecific domain antibody in which a llama-derived IL-23p19-specific domain antibody, humanised and engineered for intestinal protease resistance, V900, was combined with a previously-described TNFα-specific domain antibody, V565. V56B2 contains a central protease-labile linker to create a single molecule for oral administration. Incubation of V56B2 with trypsin or human faecal supernatant resulted in a complete separation of the V565 and V900 monomers without loss of neutralising potency. Following oral administration of V900 and V565 in mice, high levels of each domain antibody were detected in the faeces, demonstrating stability in the intestinal milieu. In ex vivo cultures of colonic biopsies from IBD patients, treatment with V565 or V900 inhibited tissue phosphoprotein levels and with a combination of the two, inhibition was even greater. These results support further development of V56B2 as an oral therapy for IBD with improved safety and efficacy in a greater proportion of patients as well as greater convenience for patients compared with traditional monoclonal antibody therapies.
Keywords	Medicine ; R ; Science ; Q
Subject code	610
Language	English
Publishing date	2021-09-01T00:00:00Z
Publisher	Nature Portfolio
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

Full text online

Full text

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article ; Online: Preclinical Development of a Novel, Orally-Administered Anti-Tumour Necrosis Factor Domain Antibody for the Treatment of Inflammatory Bowel Disease

J. Scott Crowe / Kevin J. Roberts / Timothy M. Carlton / Luana Maggiore / Marion F. Cubitt / Simon Clare / Katherine Harcourt / Jill Reckless / Thomas T. MacDonald / Keith P. Ray / Anna Vossenkämper / Michael R. West

Scientific Reports, Vol 8, Iss 1, Pp 1-

2018 Volume 13

Abstract: Abstract TNFα is an important cytokine in inflammatory bowel disease. V565 is a novel anti-TNFα domain antibody developed for oral administration in IBD patients, derived from a llama domain antibody and engineered to enhance intestinal protease ... ...

Abstract	Abstract TNFα is an important cytokine in inflammatory bowel disease. V565 is a novel anti-TNFα domain antibody developed for oral administration in IBD patients, derived from a llama domain antibody and engineered to enhance intestinal protease resistance. V565 activity was evaluated in TNFα-TNFα receptor-binding ELISAs as well as TNFα responsive cellular assays and demonstrated neutralisation of both soluble and membrane TNFα with potencies similar to those of adalimumab. Although sensitive to pepsin, V565 retained activity after lengthy incubations with trypsin, chymotrypsin, and pancreatin, as well as mouse small intestinal and human ileal and faecal supernatants. In orally dosed naïve and DSS colitis mice, high V565 concentrations were observed in intestinal contents and faeces and immunostaining revealed V565 localisation in mouse colon tissue. V565 was detected by ELISA in post-dose serum of colitis mice, but not naïve mice, demonstrating penetration of disrupted epithelium. In an ex vivo human IBD tissue culture model, V565 inhibition of tissue phosphoprotein levels and production of inflammatory cytokine biomarkers was similar to infliximab, demonstrating efficacy when present at the disease site. Taken together, results of these studies provide confidence that oral V565 dosing will be therapeutic in IBD patients where the mucosal epithelial barrier is compromised.
Keywords	Medicine ; R ; Science ; Q
Subject code	610
Language	English
Publishing date	2018-03-01T00:00:00Z
Publisher	Nature Publishing Group
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

Full text online

Full text

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article ; Online: Oral Anti-Tumour Necrosis Factor Domain Antibody V565 Provides High Intestinal Concentrations, and Reduces Markers of Inflammation in Ulcerative Colitis Patients

Suhail Nurbhai / Kevin J. Roberts / Timothy M. Carlton / Luana Maggiore / Marion F. Cubitt / Keith P. Ray / Jill Reckless / Hafeez Mohammed / Peter Irving / Thomas T. MacDonald / Anna Vossenkämper / Michael R. West / Gareth C. Parkes / J. Scott Crowe

Scientific Reports, Vol 9, Iss 1, Pp 1-

2019 Volume 12

Abstract: Abstract V565 is an engineered TNFα-neutralising single domain antibody formulated into enteric coated mini-tablets to enable release in the intestine after oral administration as a possible oral treatment for inflammatory bowel disease (IBD). Following ... ...

Abstract	Abstract V565 is an engineered TNFα-neutralising single domain antibody formulated into enteric coated mini-tablets to enable release in the intestine after oral administration as a possible oral treatment for inflammatory bowel disease (IBD). Following oral administration, ileal recovery of V565 was investigated in four patients with terminal ileostomy. Intestinal and systemic pharmacokinetics were measured in six patients with Crohn’s disease and evidence of target engagement assessed in five patients with ulcerative colitis. Following oral administration, V565 was detected at micromolar concentrations in ileal fluid from the ileostomy patients and in stools of the Crohn’s patients. In four of the five ulcerative colitis patients, biopsies taken after 7d dosing demonstrated V565 in the lamina propria with co-immunostaining on CD3+ T-lymphocytes and CD14+ macrophages. Phosphorylation of signalling proteins in biopsies taken after 7d oral dosing was decreased by approximately 50%. In conclusion, enteric coating of V565 mini-tablets provided protection in the stomach with gradual release in intestinal regions affected by IBD. Immunostaining revealed V565 tissue penetration and association with inflammatory cells, while decreased phosphoproteins after 7d oral dosing was consistent with V565-TNFα engagement and neutralising activity. Overall these results are encouraging for the clinical utility of V565 in the treatment of IBD.
Keywords	Medicine ; R ; Science ; Q
Subject code	610
Language	English
Publishing date	2019-10-01T00:00:00Z
Publisher	Nature Publishing Group
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

Full text online

Full text

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

To top

Full text online

More links

Kategorien

Inter-library loan at ZB MED

Full text online

More links

Kategorien

Inter-library loan at ZB MED

Full text online

More links

Kategorien

Inter-library loan at ZB MED

More links

Kategorien

Order via subito

More links

Kategorien

Order via subito

Inter-library loan at ZB MED

Full text online

More links

Kategorien

Inter-library loan at ZB MED

Full text online

More links

Kategorien

Inter-library loan at ZB MED

Full text online

More links

Kategorien

Inter-library loan at ZB MED

Full text online

More links

Kategorien

Inter-library loan at ZB MED