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randcopoly

This folder contains Matlab scripts to calculate and plot the structure factor and spinodal decomposition of an A-B semiflexible random copolymer based on a polymer field theoretic formulation [1].
For a given chemical correlation λ, number of monomers N, and monomer length (in Kuhn segments) NM, this package calculates the melt structure factor (density-density correlations), the spinodal Flory-Huggins parameter χS, and critical wavemode of phase segregation q*. The folder "functions" provides functions s2invwlc and kmaxwlc that calculate the structure factor of semiflexible (wormlike chain model) random copolymer (s2invwlc) and the critical wavemode (location of peak) in the structure factor (kmaxwlc). Similar codes can be found for flexible random copolymers based on the Gaussian chain model (s2invgc and kmaxgc) and for perfectly rigid random copolymers (s2invrr and kmaxrr).

This package was developed by Shifan Mao, Quinn MacPherson, and Andrew Spakowitz [1]

Installation

Open Matlab and change directory to randcopoly. Then add the folder functions to path with

addpath('functions')

Example Usage

Here is an example of using the package to calculate the structure factor (density-density correlations) of rigid, anti-correlated random copolymers.

% Example 1: plot density-density correlations vs wavevector at different CHI
N=100; % total of 100 monomers
NM=0.1; % each monomer has 0.1 Kuhn steps
LAM=-0.75; % anti-correlated random copolymer
FA=0.5; % equal chemical composition% find spinodal CHIS
[kval,sval]=kmaxwlc(N,NM,FA,LAM);
CHIS=0.5*sval;
CHI=CHIS*[00.20.40.60.8]; % range of CHI values (scaled by spinodal)
RM=sqrt(r2wlc(NM)); % end-to-end distance of a monomers
K0=1e-2; % minimum wavevector
KF=1e2; % maximum wavevector
NK=201; % number of wavevectors
K=transpose(logspace(log10(K0),log10(KF),NK))/RM;
% evaluate s2inv
[SINV]=s2invwlc(N,NM,FA,LAM,K);
figure;holdfor I=1:length(CHI)
COL=(I-1)/(length(CHI)-1);
loglog(RM*K,1./(-2*CHI(I)+SINV),'-','LineWidth',2,'Color',[COL01-COL])
end
xlabel('R_Mq');ylabel('S(q)');boxon;
set(gca,'xscale','log');set(gca,'yscale','log');axis([K0KF1e-21e1])

As another example, the spinodal (order-disorder transition) of flexible random copolymers can be calculated as follows

% Example 2: find spinodal vs. fraction of A monomers
N=100; % total of 100 monomers
NM=10; % each monomer has 10 Kuhn steps
LAM=0; % ideal random copolymer
FAV = linspace(0.1,0.9,101);
CHIS = zeros(length(FAV),1);
for ii =1:length(FAV)
FA = FAV(ii);
[kval,sval,d2gam2]=kmaxwlc(N,NM,FA,LAM);
CHIS(ii)=0.5*sval; % spinodalendfigure;plot(FAV,CHIS*NM,'k-','linewidth',2)
xlabel('f_A');ylabel('\chi_S v N_M')

[1] Mao, Shifan, Quinn J. MacPherson, Steve S. He, Elyse Coletta, and Andrew J. Spakowitz. "Impact of Conformational and Chemical Correlations on Microphase Segregation in Random Copolymers." Macromolecules (2016).

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randcopoly

This folder contains Matlab scripts to calculate and plot the structure factor and spinodal decomposition of an A-B semiflexible random copolymer based on a polymer field theoretic formulation [1].
For a given chemical correlation λ, number of monomers N, and monomer length (in Kuhn segments) NM, this package calculates the melt structure factor (density-density correlations), the spinodal Flory-Huggins parameter χS, and critical wavemode of phase segregation q*. The folder "functions" provides functions s2invwlc and kmaxwlc that calculate the structure factor of semiflexible (wormlike chain model) random copolymer (s2invwlc) and the critical wavemode (location of peak) in the structure factor (kmaxwlc). Similar codes can be found for flexible random copolymers based on the Gaussian chain model (s2invgc and kmaxgc) and for perfectly rigid random copolymers (s2invrr and kmaxrr).

This package was developed by Shifan Mao, Quinn MacPherson, and Andrew Spakowitz [1]

Installation

Open Matlab and change directory to randcopoly. Then add the folder functions to path with

addpath('functions')

Example Usage

Here is an example of using the package to calculate the structure factor (density-density correlations) of rigid, anti-correlated random copolymers.

% Example 1: plot density-density correlations vs wavevector at different CHI
N=100; % total of 100 monomers
NM=0.1; % each monomer has 0.1 Kuhn steps
LAM=-0.75; % anti-correlated random copolymer
FA=0.5; % equal chemical composition% find spinodal CHIS
[kval,sval]=kmaxwlc(N,NM,FA,LAM);
CHIS=0.5*sval;
CHI=CHIS*[00.20.40.60.8]; % range of CHI values (scaled by spinodal)
RM=sqrt(r2wlc(NM)); % end-to-end distance of a monomers
K0=1e-2; % minimum wavevector
KF=1e2; % maximum wavevector
NK=201; % number of wavevectors
K=transpose(logspace(log10(K0),log10(KF),NK))/RM;
% evaluate s2inv
[SINV]=s2invwlc(N,NM,FA,LAM,K);
figure;holdfor I=1:length(CHI)
COL=(I-1)/(length(CHI)-1);
loglog(RM*K,1./(-2*CHI(I)+SINV),'-','LineWidth',2,'Color',[COL01-COL])
end
xlabel('R_Mq');ylabel('S(q)');boxon;
set(gca,'xscale','log');set(gca,'yscale','log');axis([K0KF1e-21e1])

As another example, the spinodal (order-disorder transition) of flexible random copolymers can be calculated as follows

% Example 2: find spinodal vs. fraction of A monomers
N=100; % total of 100 monomers
NM=10; % each monomer has 10 Kuhn steps
LAM=0; % ideal random copolymer
FAV = linspace(0.1,0.9,101);
CHIS = zeros(length(FAV),1);
for ii =1:length(FAV)
FA = FAV(ii);
[kval,sval,d2gam2]=kmaxwlc(N,NM,FA,LAM);
CHIS(ii)=0.5*sval; % spinodalendfigure;plot(FAV,CHIS*NM,'k-','linewidth',2)
xlabel('f_A');ylabel('\chi_S v N_M')

[1] Mao, Shifan, Quinn J. MacPherson, Steve S. He, Elyse Coletta, and Andrew J. Spakowitz. "Impact of Conformational and Chemical Correlations on Microphase Segregation in Random Copolymers." Macromolecules (2016).

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Use polymer field theory to find phase behavior of random copolymers, with different chemical and structural correlations

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randcopoly

This folder contains Matlab scripts to calculate and plot the structure factor and spinodal decomposition of an A-B semiflexible random copolymer based on a polymer field theoretic formulation [1].
For a given chemical correlation λ, number of monomers N, and monomer length (in Kuhn segments) NM, this package calculates the melt structure factor (density-density correlations), the spinodal Flory-Huggins parameter χS, and critical wavemode of phase segregation q*. The folder "functions" provides functions s2invwlc and kmaxwlc that calculate the structure factor of semiflexible (wormlike chain model) random copolymer (s2invwlc) and the critical wavemode (location of peak) in the structure factor (kmaxwlc). Similar codes can be found for flexible random copolymers based on the Gaussian chain model (s2invgc and kmaxgc) and for perfectly rigid random copolymers (s2invrr and kmaxrr).

This package was developed by Shifan Mao, Quinn MacPherson, and Andrew Spakowitz [1]

Installation

Open Matlab and change directory to randcopoly. Then add the folder functions to path with

addpath('functions')

Example Usage

Here is an example of using the package to calculate the structure factor (density-density correlations) of rigid, anti-correlated random copolymers.

% Example 1: plot density-density correlations vs wavevector at different CHI
N=100; % total of 100 monomers
NM=0.1; % each monomer has 0.1 Kuhn steps
LAM=-0.75; % anti-correlated random copolymer
FA=0.5; % equal chemical composition% find spinodal CHIS
[kval,sval]=kmaxwlc(N,NM,FA,LAM);
CHIS=0.5*sval;
CHI=CHIS*[00.20.40.60.8]; % range of CHI values (scaled by spinodal)
RM=sqrt(r2wlc(NM)); % end-to-end distance of a monomers
K0=1e-2; % minimum wavevector
KF=1e2; % maximum wavevector
NK=201; % number of wavevectors
K=transpose(logspace(log10(K0),log10(KF),NK))/RM;
% evaluate s2inv
[SINV]=s2invwlc(N,NM,FA,LAM,K);
figure;holdfor I=1:length(CHI)
COL=(I-1)/(length(CHI)-1);
loglog(RM*K,1./(-2*CHI(I)+SINV),'-','LineWidth',2,'Color',[COL01-COL])
end
xlabel('R_Mq');ylabel('S(q)');boxon;
set(gca,'xscale','log');set(gca,'yscale','log');axis([K0KF1e-21e1])

As another example, the spinodal (order-disorder transition) of flexible random copolymers can be calculated as follows

% Example 2: find spinodal vs. fraction of A monomers
N=100; % total of 100 monomers
NM=10; % each monomer has 10 Kuhn steps
LAM=0; % ideal random copolymer
FAV = linspace(0.1,0.9,101);
CHIS = zeros(length(FAV),1);
for ii =1:length(FAV)
FA = FAV(ii);
[kval,sval,d2gam2]=kmaxwlc(N,NM,FA,LAM);
CHIS(ii)=0.5*sval; % spinodalendfigure;plot(FAV,CHIS*NM,'k-','linewidth',2)
xlabel('f_A');ylabel('\chi_S v N_M')

[1] Mao, Shifan, Quinn J. MacPherson, Steve S. He, Elyse Coletta, and Andrew J. Spakowitz. "Impact of Conformational and Chemical Correlations on Microphase Segregation in Random Copolymers." Macromolecules (2016).

About

Use polymer field theory to find phase behavior of random copolymers, with different chemical and structural correlations

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Highlight search terms from Google/DuckDuckGo/Bing referrer\n(function() {\n var ref = document.referrer;\n var terms = [];\n \n if (ref.includes('google.com') || ref.includes('duckduckgo.com') || ref.includes('bing.com')) {\n var url = new URL(ref);\n var q = url.searchParams.get('q') || url.searchParams.get('p');\n if (q) {\n terms = q.split(/\\s+/).filter(function(t) { return t.length > 2; });\n }\n }\n \n if (terms.length === 0) return;\n \n var style = document.createElement('style');\n style.textContent = '.userscript-highlight { background: #fbbf24; color: #1a1a2e; padding: 1px 3px; border-radius: 2px; }';\n document.head.appendChild(style);\n \n function highlight(node) {\n if (node.nodeType === 3) { // text node\n var text = node.textContent;\n var found = false;\n terms.forEach(function(term) {\n var regex = new RegExp('(' + term.replace(/[.*+?^${}()|[\\]\\\\]/g, '\\\\') + ')', 'gi');\n if (regex.test(text)) {\n found = true;\n var frag = document.createDocumentFragment();\n var parts = text.split(regex);\n parts.forEach(function(part, i) {\n if (i % 2 === 0) {\n frag.appendChild(document.createTextNode(part));\n } else {\n var span = document.createElement('span');\n span.className = 'userscript-highlight';\n span.textContent = part;\n frag.appendChild(span);\n }\n });\n node.parentNode.replaceChild(frag, node);\n }\n });\n } else if (node.nodeType === 1 && node.childNodes) { // element\n var skipTags = ['SCRIPT', 'STYLE', 'NOSCRIPT', 'TEXTAREA', 'INPUT', 'SELECT'];\n if (!skipTags.includes(node.tagName)) {\n Array.from(node.childNodes).forEach(highlight);\n }\n }\n }\n \n highlight(document.body);\n \n // Re-highlight on dynamic content\n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1 || node.nodeType === 3) highlight(node);\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Highlight Search Terms"); } } catch(__e) { console.warn('[Userscript:Highlight Search Terms]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
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randcopoly

This folder contains Matlab scripts to calculate and plot the structure factor and spinodal decomposition of an A-B semiflexible random copolymer based on a polymer field theoretic formulation [1].
For a given chemical correlation λ, number of monomers N, and monomer length (in Kuhn segments) NM, this package calculates the melt structure factor (density-density correlations), the spinodal Flory-Huggins parameter χS, and critical wavemode of phase segregation q*. The folder "functions" provides functions s2invwlc and kmaxwlc that calculate the structure factor of semiflexible (wormlike chain model) random copolymer (s2invwlc) and the critical wavemode (location of peak) in the structure factor (kmaxwlc). Similar codes can be found for flexible random copolymers based on the Gaussian chain model (s2invgc and kmaxgc) and for perfectly rigid random copolymers (s2invrr and kmaxrr).

This package was developed by Shifan Mao, Quinn MacPherson, and Andrew Spakowitz [1]

Installation

Open Matlab and change directory to randcopoly. Then add the folder functions to path with

addpath('functions')

Example Usage

Here is an example of using the package to calculate the structure factor (density-density correlations) of rigid, anti-correlated random copolymers.

% Example 1: plot density-density correlations vs wavevector at different CHI
N=100; % total of 100 monomers
NM=0.1; % each monomer has 0.1 Kuhn steps
LAM=-0.75; % anti-correlated random copolymer
FA=0.5; % equal chemical composition% find spinodal CHIS
[kval,sval]=kmaxwlc(N,NM,FA,LAM);
CHIS=0.5*sval;
CHI=CHIS*[00.20.40.60.8]; % range of CHI values (scaled by spinodal)
RM=sqrt(r2wlc(NM)); % end-to-end distance of a monomers
K0=1e-2; % minimum wavevector
KF=1e2; % maximum wavevector
NK=201; % number of wavevectors
K=transpose(logspace(log10(K0),log10(KF),NK))/RM;
% evaluate s2inv
[SINV]=s2invwlc(N,NM,FA,LAM,K);
figure;holdfor I=1:length(CHI)
COL=(I-1)/(length(CHI)-1);
loglog(RM*K,1./(-2*CHI(I)+SINV),'-','LineWidth',2,'Color',[COL01-COL])
end
xlabel('R_Mq');ylabel('S(q)');boxon;
set(gca,'xscale','log');set(gca,'yscale','log');axis([K0KF1e-21e1])

As another example, the spinodal (order-disorder transition) of flexible random copolymers can be calculated as follows

% Example 2: find spinodal vs. fraction of A monomers
N=100; % total of 100 monomers
NM=10; % each monomer has 10 Kuhn steps
LAM=0; % ideal random copolymer
FAV = linspace(0.1,0.9,101);
CHIS = zeros(length(FAV),1);
for ii =1:length(FAV)
FA = FAV(ii);
[kval,sval,d2gam2]=kmaxwlc(N,NM,FA,LAM);
CHIS(ii)=0.5*sval; % spinodalendfigure;plot(FAV,CHIS*NM,'k-','linewidth',2)
xlabel('f_A');ylabel('\chi_S v N_M')

[1] Mao, Shifan, Quinn J. MacPherson, Steve S. He, Elyse Coletta, and Andrew J. Spakowitz. "Impact of Conformational and Chemical Correlations on Microphase Segregation in Random Copolymers." Macromolecules (2016).

About

Use polymer field theory to find phase behavior of random copolymers, with different chemical and structural correlations

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Strip utm_, fbclid, gclid, etc. from all links on page\n(function() {\n var trackingParams = ['utm_source', 'utm_medium', 'utm_campaign', 'utm_term', 'utm_content',\n 'fbclid', 'gclid', 'dclid', 'msclkid', 'yclid',\n 'ref', 'ref_src', 'source', 'medium', 'campaign'];\n \n function cleanUrl(url) {\n try {\n var u = new URL(url, window.location.origin);\n var changed = false;\n trackingParams.forEach(function(p) {\n if (u.searchParams.has(p)) {\n u.searchParams.delete(p);\n changed = true;\n }\n });\n return changed ? u.toString() : url;\n } catch (e) {\n return url;\n }\n }\n \n function cleanLinks() {\n document.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n \n cleanLinks();\n \n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1) {\n if (node.tagName === 'A') cleanLinks();\n node.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Remove Tracking Parameters from Links"); } } catch(__e) { console.warn('[Userscript:Remove Tracking Parameters from Links]', __e); } })(); (function(){ try { var __m = "youtube.com"; var __re = new RegExp('^' + "youtube\\.com" + '
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randcopoly

This folder contains Matlab scripts to calculate and plot the structure factor and spinodal decomposition of an A-B semiflexible random copolymer based on a polymer field theoretic formulation [1].
For a given chemical correlation λ, number of monomers N, and monomer length (in Kuhn segments) NM, this package calculates the melt structure factor (density-density correlations), the spinodal Flory-Huggins parameter χS, and critical wavemode of phase segregation q*. The folder "functions" provides functions s2invwlc and kmaxwlc that calculate the structure factor of semiflexible (wormlike chain model) random copolymer (s2invwlc) and the critical wavemode (location of peak) in the structure factor (kmaxwlc). Similar codes can be found for flexible random copolymers based on the Gaussian chain model (s2invgc and kmaxgc) and for perfectly rigid random copolymers (s2invrr and kmaxrr).

This package was developed by Shifan Mao, Quinn MacPherson, and Andrew Spakowitz [1]

Installation

Open Matlab and change directory to randcopoly. Then add the folder functions to path with

addpath('functions')

Example Usage

Here is an example of using the package to calculate the structure factor (density-density correlations) of rigid, anti-correlated random copolymers.

% Example 1: plot density-density correlations vs wavevector at different CHI
N=100; % total of 100 monomers
NM=0.1; % each monomer has 0.1 Kuhn steps
LAM=-0.75; % anti-correlated random copolymer
FA=0.5; % equal chemical composition% find spinodal CHIS
[kval,sval]=kmaxwlc(N,NM,FA,LAM);
CHIS=0.5*sval;
CHI=CHIS*[00.20.40.60.8]; % range of CHI values (scaled by spinodal)
RM=sqrt(r2wlc(NM)); % end-to-end distance of a monomers
K0=1e-2; % minimum wavevector
KF=1e2; % maximum wavevector
NK=201; % number of wavevectors
K=transpose(logspace(log10(K0),log10(KF),NK))/RM;
% evaluate s2inv
[SINV]=s2invwlc(N,NM,FA,LAM,K);
figure;holdfor I=1:length(CHI)
COL=(I-1)/(length(CHI)-1);
loglog(RM*K,1./(-2*CHI(I)+SINV),'-','LineWidth',2,'Color',[COL01-COL])
end
xlabel('R_Mq');ylabel('S(q)');boxon;
set(gca,'xscale','log');set(gca,'yscale','log');axis([K0KF1e-21e1])

As another example, the spinodal (order-disorder transition) of flexible random copolymers can be calculated as follows

% Example 2: find spinodal vs. fraction of A monomers
N=100; % total of 100 monomers
NM=10; % each monomer has 10 Kuhn steps
LAM=0; % ideal random copolymer
FAV = linspace(0.1,0.9,101);
CHIS = zeros(length(FAV),1);
for ii =1:length(FAV)
FA = FAV(ii);
[kval,sval,d2gam2]=kmaxwlc(N,NM,FA,LAM);
CHIS(ii)=0.5*sval; % spinodalendfigure;plot(FAV,CHIS*NM,'k-','linewidth',2)
xlabel('f_A');ylabel('\chi_S v N_M')

[1] Mao, Shifan, Quinn J. MacPherson, Steve S. He, Elyse Coletta, and Andrew J. Spakowitz. "Impact of Conformational and Chemical Correlations on Microphase Segregation in Random Copolymers." Macromolecules (2016).

About

Use polymer field theory to find phase behavior of random copolymers, with different chemical and structural correlations

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Auto-enable theater mode on YouTube\n(function() {\n function tryTheater() {\n var btn = document.querySelector('button[aria-label=\"Theater mode\"], ytd-player #player button[title=\"Theater mode\"]');\n if (btn && !btn.classList.contains('activated')) {\n btn.click();\n }\n }\n \n // Try immediately\n tryTheater();\n \n // Try after navigation (SPA)\n var lastUrl = location.href;\n setInterval(function() {\n if (location.href !== lastUrl) {\n lastUrl = location.href;\n setTimeout(tryTheater, 500);\n }\n }, 1000);\n \n // Also try on player load\n var observer = new MutationObserver(tryTheater);\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "YouTube Theater Mode Default"); } } catch(__e) { console.warn('[Userscript:YouTube Theater Mode Default]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
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randcopoly

This folder contains Matlab scripts to calculate and plot the structure factor and spinodal decomposition of an A-B semiflexible random copolymer based on a polymer field theoretic formulation [1].
For a given chemical correlation λ, number of monomers N, and monomer length (in Kuhn segments) NM, this package calculates the melt structure factor (density-density correlations), the spinodal Flory-Huggins parameter χS, and critical wavemode of phase segregation q*. The folder "functions" provides functions s2invwlc and kmaxwlc that calculate the structure factor of semiflexible (wormlike chain model) random copolymer (s2invwlc) and the critical wavemode (location of peak) in the structure factor (kmaxwlc). Similar codes can be found for flexible random copolymers based on the Gaussian chain model (s2invgc and kmaxgc) and for perfectly rigid random copolymers (s2invrr and kmaxrr).

This package was developed by Shifan Mao, Quinn MacPherson, and Andrew Spakowitz [1]

Installation

Open Matlab and change directory to randcopoly. Then add the folder functions to path with

addpath('functions')

Example Usage

Here is an example of using the package to calculate the structure factor (density-density correlations) of rigid, anti-correlated random copolymers.

% Example 1: plot density-density correlations vs wavevector at different CHI
N=100; % total of 100 monomers
NM=0.1; % each monomer has 0.1 Kuhn steps
LAM=-0.75; % anti-correlated random copolymer
FA=0.5; % equal chemical composition% find spinodal CHIS
[kval,sval]=kmaxwlc(N,NM,FA,LAM);
CHIS=0.5*sval;
CHI=CHIS*[00.20.40.60.8]; % range of CHI values (scaled by spinodal)
RM=sqrt(r2wlc(NM)); % end-to-end distance of a monomers
K0=1e-2; % minimum wavevector
KF=1e2; % maximum wavevector
NK=201; % number of wavevectors
K=transpose(logspace(log10(K0),log10(KF),NK))/RM;
% evaluate s2inv
[SINV]=s2invwlc(N,NM,FA,LAM,K);
figure;holdfor I=1:length(CHI)
COL=(I-1)/(length(CHI)-1);
loglog(RM*K,1./(-2*CHI(I)+SINV),'-','LineWidth',2,'Color',[COL01-COL])
end
xlabel('R_Mq');ylabel('S(q)');boxon;
set(gca,'xscale','log');set(gca,'yscale','log');axis([K0KF1e-21e1])

As another example, the spinodal (order-disorder transition) of flexible random copolymers can be calculated as follows

% Example 2: find spinodal vs. fraction of A monomers
N=100; % total of 100 monomers
NM=10; % each monomer has 10 Kuhn steps
LAM=0; % ideal random copolymer
FAV = linspace(0.1,0.9,101);
CHIS = zeros(length(FAV),1);
for ii =1:length(FAV)
FA = FAV(ii);
[kval,sval,d2gam2]=kmaxwlc(N,NM,FA,LAM);
CHIS(ii)=0.5*sval; % spinodalendfigure;plot(FAV,CHIS*NM,'k-','linewidth',2)
xlabel('f_A');ylabel('\chi_S v N_M')

[1] Mao, Shifan, Quinn J. MacPherson, Steve S. He, Elyse Coletta, and Andrew J. Spakowitz. "Impact of Conformational and Chemical Correlations on Microphase Segregation in Random Copolymers." Macromolecules (2016).

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Use polymer field theory to find phase behavior of random copolymers, with different chemical and structural correlations

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Remove or un-stick sticky/fixed headers that block content\n(function() {\n function unstick() {\n document.querySelectorAll('header, nav, [role=\"banner\"], .header, .navbar, .sticky, .fixed-top, [style*=\"position: fixed\"], [style*=\"position:sticky\"]').forEach(function(el) {\n if (el.style.position === 'fixed' || el.style.position === 'sticky' || \n getComputedStyle(el).position === 'fixed' || getComputedStyle(el).position === 'sticky') {\n el.style.position = 'static';\n el.style.top = 'auto';\n el.style.zIndex = 'auto';\n }\n });\n }\n \n unstick();\n \n var observer = new MutationObserver(unstick);\n observer.observe(document.body, { childList: true, subtree: true, attributes: true, attributeFilter: ['style', 'class'] });\n})();", "Kill Sticky Headers"); } } catch(__e) { console.warn('[Userscript:Kill Sticky Headers]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
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randcopoly

This folder contains Matlab scripts to calculate and plot the structure factor and spinodal decomposition of an A-B semiflexible random copolymer based on a polymer field theoretic formulation [1].
For a given chemical correlation λ, number of monomers N, and monomer length (in Kuhn segments) NM, this package calculates the melt structure factor (density-density correlations), the spinodal Flory-Huggins parameter χS, and critical wavemode of phase segregation q*. The folder "functions" provides functions s2invwlc and kmaxwlc that calculate the structure factor of semiflexible (wormlike chain model) random copolymer (s2invwlc) and the critical wavemode (location of peak) in the structure factor (kmaxwlc). Similar codes can be found for flexible random copolymers based on the Gaussian chain model (s2invgc and kmaxgc) and for perfectly rigid random copolymers (s2invrr and kmaxrr).

This package was developed by Shifan Mao, Quinn MacPherson, and Andrew Spakowitz [1]

Installation

Open Matlab and change directory to randcopoly. Then add the folder functions to path with

addpath('functions')

Example Usage

Here is an example of using the package to calculate the structure factor (density-density correlations) of rigid, anti-correlated random copolymers.

% Example 1: plot density-density correlations vs wavevector at different CHI
N=100; % total of 100 monomers
NM=0.1; % each monomer has 0.1 Kuhn steps
LAM=-0.75; % anti-correlated random copolymer
FA=0.5; % equal chemical composition% find spinodal CHIS
[kval,sval]=kmaxwlc(N,NM,FA,LAM);
CHIS=0.5*sval;
CHI=CHIS*[00.20.40.60.8]; % range of CHI values (scaled by spinodal)
RM=sqrt(r2wlc(NM)); % end-to-end distance of a monomers
K0=1e-2; % minimum wavevector
KF=1e2; % maximum wavevector
NK=201; % number of wavevectors
K=transpose(logspace(log10(K0),log10(KF),NK))/RM;
% evaluate s2inv
[SINV]=s2invwlc(N,NM,FA,LAM,K);
figure;holdfor I=1:length(CHI)
COL=(I-1)/(length(CHI)-1);
loglog(RM*K,1./(-2*CHI(I)+SINV),'-','LineWidth',2,'Color',[COL01-COL])
end
xlabel('R_Mq');ylabel('S(q)');boxon;
set(gca,'xscale','log');set(gca,'yscale','log');axis([K0KF1e-21e1])

As another example, the spinodal (order-disorder transition) of flexible random copolymers can be calculated as follows

% Example 2: find spinodal vs. fraction of A monomers
N=100; % total of 100 monomers
NM=10; % each monomer has 10 Kuhn steps
LAM=0; % ideal random copolymer
FAV = linspace(0.1,0.9,101);
CHIS = zeros(length(FAV),1);
for ii =1:length(FAV)
FA = FAV(ii);
[kval,sval,d2gam2]=kmaxwlc(N,NM,FA,LAM);
CHIS(ii)=0.5*sval; % spinodalendfigure;plot(FAV,CHIS*NM,'k-','linewidth',2)
xlabel('f_A');ylabel('\chi_S v N_M')

[1] Mao, Shifan, Quinn J. MacPherson, Steve S. He, Elyse Coletta, and Andrew J. Spakowitz. "Impact of Conformational and Chemical Correlations on Microphase Segregation in Random Copolymers." Macromolecules (2016).

About

Use polymer field theory to find phase behavior of random copolymers, with different chemical and structural correlations

Resources

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4 stars

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1 watching

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Universal Dark Mode - works on any site\n(function() {\n var enabled = true;\n \n function applyDarkMode() {\n if (!enabled) return;\n \n // Create style element if it doesn't exist\n var style = document.getElementById('universal-dark-mode-style');\n if (!style) {\n style = document.createElement('style');\n style.id = 'universal-dark-mode-style';\n document.head.appendChild(style);\n }\n \n // Dark mode CSS - inverts colors but preserves images/video\n style.textContent = '\n /* Invert everything except media */\n html {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #1a1a2e !important;\n }\n \n /* Restore images, videos, iframes, canvas */\n img, video, iframe, canvas, svg, picture, [style*=\"background-image\"] {\n filter: invert(1) hue-rotate(180deg) !important;\n }\n \n /* Preserve specific elements that should not be inverted */\n .no-dark-mode, .no-dark-mode *,\n [data-theme=\"light\"], [data-theme=\"light\"],\n .ace_editor, .ace_editor *,\n .CodeMirror, .CodeMirror *,\n .monaco-editor, .monaco-editor *,\n .markdown-body pre, .markdown-body pre *,\n .highlight, .highlight *,\n pre code, pre code * {\n filter: none !important;\n }\n \n /* Fix common UI elements */\n .modal, .popup, .dropdown-menu, .tooltip, .popover {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #2d2d44 !important;\n border-color: #444 !important;\n }\n \n /* Scrollbars */\n ::-webkit-scrollbar { background: #1a1a2e !important; }\n ::-webkit-scrollbar-thumb { background: #444 !important; }\n ::-webkit-scrollbar-thumb:hover { background: #555 !important; }\n \n /* Selection */\n ::selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ::-moz-selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ';\n }\n \n function removeDarkMode() {\n var style = document.getElementById('universal-dark-mode-style');\n if (style) style.remove();\n }\n \n // Toggle with Alt+Shift+D\n document.addEventListener('keydown', function(e) {\n if (e.altKey && e.shiftKey && e.key === 'D') {\n e.preventDefault();\n enabled = !enabled;\n if (enabled) {\n applyDarkMode();\n console.log('[Universal Dark Mode] Enabled');\n } else {\n removeDarkMode();\n console.log('[Universal Dark Mode] Disabled');\n }\n }\n });\n \n // Apply on load\n applyDarkMode();\n \n // Re-apply on dynamic content\n var observer = new MutationObserver(function(mutations) {\n if (enabled && !document.getElementById('universal-dark-mode-style')) {\n applyDarkMode();\n }\n });\n observer.observe(document.head, { childList: true });\n \n console.log('[Universal Dark Mode] Loaded - Press Alt+Shift+D to toggle');\n})();", "Universal Dark Mode"); } } catch(__e) { console.warn('[Userscript:Universal Dark Mode]', __e); } })(); })();
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randcopoly

This folder contains Matlab scripts to calculate and plot the structure factor and spinodal decomposition of an A-B semiflexible random copolymer based on a polymer field theoretic formulation [1].
For a given chemical correlation λ, number of monomers N, and monomer length (in Kuhn segments) NM, this package calculates the melt structure factor (density-density correlations), the spinodal Flory-Huggins parameter χS, and critical wavemode of phase segregation q*. The folder "functions" provides functions s2invwlc and kmaxwlc that calculate the structure factor of semiflexible (wormlike chain model) random copolymer (s2invwlc) and the critical wavemode (location of peak) in the structure factor (kmaxwlc). Similar codes can be found for flexible random copolymers based on the Gaussian chain model (s2invgc and kmaxgc) and for perfectly rigid random copolymers (s2invrr and kmaxrr).

This package was developed by Shifan Mao, Quinn MacPherson, and Andrew Spakowitz [1]

Installation

Open Matlab and change directory to randcopoly. Then add the folder functions to path with

addpath('functions')

Example Usage

Here is an example of using the package to calculate the structure factor (density-density correlations) of rigid, anti-correlated random copolymers.

% Example 1: plot density-density correlations vs wavevector at different CHI
N=100; % total of 100 monomers
NM=0.1; % each monomer has 0.1 Kuhn steps
LAM=-0.75; % anti-correlated random copolymer
FA=0.5; % equal chemical composition% find spinodal CHIS
[kval,sval]=kmaxwlc(N,NM,FA,LAM);
CHIS=0.5*sval;
CHI=CHIS*[00.20.40.60.8]; % range of CHI values (scaled by spinodal)
RM=sqrt(r2wlc(NM)); % end-to-end distance of a monomers
K0=1e-2; % minimum wavevector
KF=1e2; % maximum wavevector
NK=201; % number of wavevectors
K=transpose(logspace(log10(K0),log10(KF),NK))/RM;
% evaluate s2inv
[SINV]=s2invwlc(N,NM,FA,LAM,K);
figure;holdfor I=1:length(CHI)
COL=(I-1)/(length(CHI)-1);
loglog(RM*K,1./(-2*CHI(I)+SINV),'-','LineWidth',2,'Color',[COL01-COL])
end
xlabel('R_Mq');ylabel('S(q)');boxon;
set(gca,'xscale','log');set(gca,'yscale','log');axis([K0KF1e-21e1])

As another example, the spinodal (order-disorder transition) of flexible random copolymers can be calculated as follows

% Example 2: find spinodal vs. fraction of A monomers
N=100; % total of 100 monomers
NM=10; % each monomer has 10 Kuhn steps
LAM=0; % ideal random copolymer
FAV = linspace(0.1,0.9,101);
CHIS = zeros(length(FAV),1);
for ii =1:length(FAV)
FA = FAV(ii);
[kval,sval,d2gam2]=kmaxwlc(N,NM,FA,LAM);
CHIS(ii)=0.5*sval; % spinodalendfigure;plot(FAV,CHIS*NM,'k-','linewidth',2)
xlabel('f_A');ylabel('\chi_S v N_M')

[1] Mao, Shifan, Quinn J. MacPherson, Steve S. He, Elyse Coletta, and Andrew J. Spakowitz. "Impact of Conformational and Chemical Correlations on Microphase Segregation in Random Copolymers." Macromolecules (2016).

About

Use polymer field theory to find phase behavior of random copolymers, with different chemical and structural correlations

Resources

Stars

4 stars

Watchers

1 watching

Forks

Releases

Packages

Contributors

Languages